3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid

C14H10F3NO4S — CID 71941450

IUPAC3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H10F3NO4S/c1-7-11(17)5-8(14(19)20)6-12(7)23(21,22)18-13-9(15)3-2-4-10(13)16/h2-6,18H,1H3,(H,19,20)
InChIKeyJZCMJUZGUAAWOX-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.91
Rot. Bonds4

About 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid

3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid (PubChem CID 71941450) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
PubChem CID71941450
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1c(F)cccc1F
InChIInChI=1S/C14H10F3NO4S/c1-7-11(17)5-8(14(19)20)6-12(7)23(21,22)18-13-9(15)3-2-4-10(13)16/h2-6,18H,1H3,(H,19,20)
InChIKeyJZCMJUZGUAAWOX-UHFFFAOYSA-N
XLogP2.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methyl-5-(pyridin-3-ylsulfamoyl)benzoic acid
CID 43510389
3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 56809084
3-[(3-cyano-4-fluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71880894
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3-fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 43535060
3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64551365
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid (CID 71941450) is 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)Nc1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
The InChIKey is JZCMJUZGUAAWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c1-7-11(17)5-8(14(19)20)6-12(7)23(21,22)18-13-9(15)3-2-4-10(13)16/h2-6,18H,1H3,(H,19,20).
What are the key properties of 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid?
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid has a molecular weight of 345.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 71941450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).