6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid

C15H14FNO4S — CID 23644716

IUPAC6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C15H14FNO4S/c1-9-3-8-13(14(10(9)2)15(18)19)17-22(20,21)12-6-4-11(16)5-7-12/h3-8,17H,1-2H3,(H,18,19)
InChIKeyBPAOIWJIBRXDOC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.94
Rot. Bonds4

About 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid

6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid (PubChem CID 23644716) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid
PubChem CID23644716
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Name6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C15H14FNO4S/c1-9-3-8-13(14(10(9)2)15(18)19)17-22(20,21)12-6-4-11(16)5-7-12/h3-8,17H,1-2H3,(H,18,19)
InChIKeyBPAOIWJIBRXDOC-UHFFFAOYSA-N
XLogP2.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid?
The IUPAC name of 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid (CID 23644716) is 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid is Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C.
What is the InChIKey of 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid?
The InChIKey is BPAOIWJIBRXDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-9-3-8-13(14(10(9)2)15(18)19)17-22(20,21)12-6-4-11(16)5-7-12/h3-8,17H,1-2H3,(H,18,19).
What are the key properties of 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid?
6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)sulfonylamino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 23644716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).