4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide

C13H8FNO4S2 — CID 697338

IUPAC4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESO=c1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1
InChIInChI=1S/C13H8FNO4S2/c14-8-1-4-10(5-2-8)21(17,18)15-9-3-6-11-12(7-9)20-13(16)19-11/h1-7,15H
InChIKeyAWHHFSRPCDUUJR-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.79
Rot. Bonds3

About 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide

4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (PubChem CID 697338) has the molecular formula C13H8FNO4S2 and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
PubChem CID697338
Molecular FormulaC13H8FNO4S2
Molecular Weight325.34 g/mol
Exact Mass324.99
IUPAC Name4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESO=c1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1
InChIInChI=1S/C13H8FNO4S2/c14-8-1-4-10(5-2-8)21(17,18)15-9-3-6-11-12(7-9)20-13(16)19-11/h1-7,15H
InChIKeyAWHHFSRPCDUUJR-UHFFFAOYSA-N
XLogP2.79
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 7014167
4-ethoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 1079378
2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 3552308
2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 2939868
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
2-N,8-N-bis(4-fluorophenyl)dibenzothiophene-2,8-disulfonamide
CID 10414652
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 8841643
N-(3,4-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 711099
4-fluoro-N-[2-(2-methoxyphenyl)-4-oxochromen-6-yl]benzenesulfonamide
CID 16801695
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
4-fluoro-N-(2-oxo-1,3-dihydroindol-5-yl)benzenesulfonamide
CID 18570748
4-fluoro-N-(4-hydroxyphenyl)benzenesulfonamide
CID 764850

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (CID 697338) is 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is O=c1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1.
What is the InChIKey of 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The InChIKey is AWHHFSRPCDUUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO4S2/c14-8-1-4-10(5-2-8)21(17,18)15-9-3-6-11-12(7-9)20-13(16)19-11/h1-7,15H.
What are the key properties of 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide has a molecular weight of 325.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is sourced from PubChem (CID 697338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).