2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride

C9H8FNO4S — CID 171870545

IUPAC2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride
SMILESN#CC(O)C(O)c1ccccc1S(=O)(=O)F
InChIInChI=1S/C9H8FNO4S/c10-16(14,15)8-4-2-1-3-6(8)9(13)7(12)5-11/h1-4,7,9,12-13H
InChIKeyQJDHRPHRHWFVCR-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.26
Rot. Bonds3

About 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride

2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride (PubChem CID 171870545) has the molecular formula C9H8FNO4S and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride
PubChem CID171870545
Molecular FormulaC9H8FNO4S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride
SMILESN#CC(O)C(O)c1ccccc1S(=O)(=O)F
InChIInChI=1S/C9H8FNO4S/c10-16(14,15)8-4-2-1-3-6(8)9(13)7(12)5-11/h1-4,7,9,12-13H
InChIKeyQJDHRPHRHWFVCR-UHFFFAOYSA-N
XLogP0.26
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxy-3-(2-iodophenyl)propanenitrile
CID 171871505
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171869952
2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870240
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
2,3-dihydroxy-3-[2-(hydroxyiminomethyl)phenyl]propanenitrile
CID 171870342
3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871540
2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871499
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171871457

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride?
The IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride (CID 171870545) is 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride.
What is the SMILES notation for 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride?
The canonical SMILES for 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride is N#CC(O)C(O)c1ccccc1S(=O)(=O)F.
What is the InChIKey of 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride?
The InChIKey is QJDHRPHRHWFVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4S/c10-16(14,15)8-4-2-1-3-6(8)9(13)7(12)5-11/h1-4,7,9,12-13H.
What are the key properties of 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride?
2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride has a molecular weight of 245.23 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride is sourced from PubChem (CID 171870545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).