5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid

C10H10ClFO4S — CID 18188070

IUPAC5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(F)c(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H10ClFO4S/c1-5(2)6-3-8(12)7(10(13)14)4-9(6)17(11,15)16/h3-5H,1-2H3,(H,13,14)
InChIKeyLFIFDFAIVJSVOD-UHFFFAOYSA-N
MW280.70 g/mol
LogP2.57
Rot. Bonds3

About 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid

5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid (PubChem CID 18188070) has the molecular formula C10H10ClFO4S and a molecular weight of 280.70 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid
PubChem CID18188070
Molecular FormulaC10H10ClFO4S
Molecular Weight280.70 g/mol
Exact Mass280.00
IUPAC Name5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(F)c(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H10ClFO4S/c1-5(2)6-3-8(12)7(10(13)14)4-9(6)17(11,15)16/h3-5H,1-2H3,(H,13,14)
InChIKeyLFIFDFAIVJSVOD-UHFFFAOYSA-N
XLogP2.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid 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

5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid
CID 162751811
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
2-fluoro-5-(1-hydroxyethyl)-4-methylbenzoic acid
CID 117287628
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-chloro-5-(dimethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372566
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
4-fluoro-2,5-di(propan-2-yl)benzenesulfonamide
CID 21492069
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
5-chlorosulfonyl-2,4-dimethoxybenzoic acid
CID 16771362
9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride
CID 87720309
2,4-difluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65371674

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid?
The IUPAC name of 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid (CID 18188070) is 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid?
The canonical SMILES for 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid is CC(C)c1cc(F)c(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid?
The InChIKey is LFIFDFAIVJSVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO4S/c1-5(2)6-3-8(12)7(10(13)14)4-9(6)17(11,15)16/h3-5H,1-2H3,(H,13,14).
What are the key properties of 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid?
5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid has a molecular weight of 280.70 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 18188070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).