2-[(3-Aminophenyl)sulfonyl]ethanol | C8H11NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1EPW
FormulaC8H11NO3S
IUPAC InChI Key
ASASRSMRAPYLQI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H11NO3S/c9-7-2-1-3-8(6-7)13(11,12)5-4-10/h1-3,6,10H,4-5,9H2
IUPAC Name
2-(3-aminophenyl)sulfonylethanol
Common Name2-[(3-Aminophenyl)sulfonyl]ethanol
Canonical SMILES (Daylight)
OCCS(=O)(=O)c1cccc(c1)N
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID66180
ChemSpider ID71240
ChEMBL ID 163026
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time8 days, 17:51:02 (hh:mm:ss)

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