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

C12H14ClFO4S — CID 43323189

IUPAC5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid
SMILESCC(C)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H14ClFO4S/c1-7(2)3-4-19(17,18)10-6-8(13)5-9(11(10)14)12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyKPDBHYZSPMAJES-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.00
Rot. Bonds5

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

5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid (PubChem CID 43323189) has the molecular formula C12H14ClFO4S and a molecular weight of 308.76 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid
PubChem CID43323189
Molecular FormulaC12H14ClFO4S
Molecular Weight308.76 g/mol
Exact Mass308.03
IUPAC Name5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid
SMILESCC(C)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H14ClFO4S/c1-7(2)3-4-19(17,18)10-6-8(13)5-9(11(10)14)12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyKPDBHYZSPMAJES-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid (CID 43323189) is 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid is CC(C)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid?
The InChIKey is KPDBHYZSPMAJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4S/c1-7(2)3-4-19(17,18)10-6-8(13)5-9(11(10)14)12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid?
5-chloro-2-fluoro-3-(3-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 5-chloro-2-fluoro-3-(3-methylbutylsulfonyl)benzoic acid is sourced from PubChem (CID 43323189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).