5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid

C12H12ClFO4S — CID 43323188

IUPAC5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)C2CCCC2)c1F
InChIInChI=1S/C12H12ClFO4S/c13-7-5-9(12(15)16)11(14)10(6-7)19(17,18)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,15,16)
InChIKeyGCXDTCXAECYUEY-UHFFFAOYSA-N
MW306.74 g/mol
LogP2.89
Rot. Bonds3

About 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid

5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid (PubChem CID 43323188) has the molecular formula C12H12ClFO4S and a molecular weight of 306.74 g/mol. Its IUPAC name is 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid
PubChem CID43323188
Molecular FormulaC12H12ClFO4S
Molecular Weight306.74 g/mol
Exact Mass306.01
IUPAC Name5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)C2CCCC2)c1F
InChIInChI=1S/C12H12ClFO4S/c13-7-5-9(12(15)16)11(14)10(6-7)19(17,18)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,15,16)
InChIKeyGCXDTCXAECYUEY-UHFFFAOYSA-N
XLogP2.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid (CID 43323188) is 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)C2CCCC2)c1F.
What is the InChIKey of 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid?
The InChIKey is GCXDTCXAECYUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO4S/c13-7-5-9(12(15)16)11(14)10(6-7)19(17,18)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,15,16).
What are the key properties of 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid?
5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid has a molecular weight of 306.74 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclopentylsulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43323188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).