5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid

C14H16ClFO4S — CID 43323203

IUPAC5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CC2CCCCC2)c1F
InChIInChI=1S/C14H16ClFO4S/c15-10-6-11(14(17)18)13(16)12(7-10)21(19,20)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,17,18)
InChIKeyMZFFKOHYWUUUFD-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.53
Rot. Bonds4

About 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid

5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid (PubChem CID 43323203) has the molecular formula C14H16ClFO4S and a molecular weight of 334.80 g/mol. Its IUPAC name is 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid
PubChem CID43323203
Molecular FormulaC14H16ClFO4S
Molecular Weight334.80 g/mol
Exact Mass334.04
IUPAC Name5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)CC2CCCCC2)c1F
InChIInChI=1S/C14H16ClFO4S/c15-10-6-11(14(17)18)13(16)12(7-10)21(19,20)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,17,18)
InChIKeyMZFFKOHYWUUUFD-UHFFFAOYSA-N
XLogP3.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
CID 61345012
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
CID 115382147
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64748338
5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 107216000
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-N-(cyclopentylmethyl)-2-fluoro-3-sulfamoylbenzamide
CID 65388548
3,5-dichloro-N'-(cyclohexylmethylsulfonyl)-2-fluorobenzohydrazide
CID 134581051

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid (CID 43323203) is 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)CC2CCCCC2)c1F.
What is the InChIKey of 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid?
The InChIKey is MZFFKOHYWUUUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4S/c15-10-6-11(14(17)18)13(16)12(7-10)21(19,20)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,17,18).
What are the key properties of 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid?
5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid has a molecular weight of 334.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(cyclohexylmethylsulfonyl)-2-fluorobenzoic acid is sourced from PubChem (CID 43323203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).