2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid

C12H14ClFO4S — CID 81461807

IUPAC2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
SMILESCCC(C)CS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H14ClFO4S/c1-3-7(2)6-19(17,18)8-4-9(12(15)16)11(13)10(14)5-8/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyGUKITUQPWCFCKR-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.00
Rot. Bonds5

About 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid

2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid (PubChem CID 81461807) has the molecular formula C12H14ClFO4S and a molecular weight of 308.76 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
PubChem CID81461807
Molecular FormulaC12H14ClFO4S
Molecular Weight308.76 g/mol
Exact Mass308.03
IUPAC Name2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
SMILESCCC(C)CS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H14ClFO4S/c1-3-7(2)6-19(17,18)8-4-9(12(15)16)11(13)10(14)5-8/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyGUKITUQPWCFCKR-UHFFFAOYSA-N
XLogP3.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-4-(methylsulfonyl)benzoic acid
CID 735863
2-Chloro-5-(methylsulphonyl)benzoic acid
CID 2329132
Benzoic acid, 2-chloro-5-(chlorosulfonyl)-
CID 67306
2-Fluoro-5-methanesulfonyl-benzoic acid
CID 22467566
2-Chloro-4-fluoro-5-sulfamoylbenzoic acid
CID 4241546
2-Chloro-5-(methylsulfanyl)benzoic acid
CID 608814
4-[(4-Chlorophenyl)sulfonyl]benzoic acid
CID 238596
4-Chloro-3-methanesulfonylbenzoic acid
CID 182670
2-Chloro-5-(fluorosulpho)benzoic acid
CID 88873
2-Chloro-5-chlorosulfonyl-4-fluorobenzoic acid
CID 4571930
4-Fluoro-3-(methylsulphonyl)benzoic acid
CID 10680315
2-Chloro-6-methanesulfonylbenzoic acid
CID 19978797

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid (CID 81461807) is 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid is CCC(C)CS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid?
The InChIKey is GUKITUQPWCFCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4S/c1-3-7(2)6-19(17,18)8-4-9(12(15)16)11(13)10(14)5-8/h4-5,7H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid?
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid has a molecular weight of 308.76 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid is sourced from PubChem (CID 81461807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).