2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid

C15H19ClO4S — CID 107090458

IUPAC2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid
SMILESCCC1CCCC(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C15H19ClO4S/c1-2-10-4-3-5-11(8-10)21(19,20)12-6-7-13(15(17)18)14(16)9-12/h6-7,9-11H,2-5,8H2,1H3,(H,17,18)
InChIKeyLBWKSHIRRPWJAJ-UHFFFAOYSA-N
MW330.83 g/mol
LogP3.78
Rot. Bonds4

About 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid

2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid (PubChem CID 107090458) has the molecular formula C15H19ClO4S and a molecular weight of 330.83 g/mol. Its IUPAC name is 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid
PubChem CID107090458
Molecular FormulaC15H19ClO4S
Molecular Weight330.83 g/mol
Exact Mass330.07
IUPAC Name2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid
SMILESCCC1CCCC(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C15H19ClO4S/c1-2-10-4-3-5-11(8-10)21(19,20)12-6-7-13(15(17)18)14(16)9-12/h6-7,9-11H,2-5,8H2,1H3,(H,17,18)
InChIKeyLBWKSHIRRPWJAJ-UHFFFAOYSA-N
XLogP3.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid
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CID 136547952
2-chloro-5-[cyclobutylmethyl(ethyl)sulfamoyl]benzoic acid
CID 107397553
2-chloro-4-(1-cyclopropylpropan-2-ylsulfamoyl)benzoic acid
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2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 107090153
4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid
CID 81294246
2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid
CID 107090402
2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
CID 114131828
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
2-chloro-4-(1-cyclopentylethylsulfamoyl)benzoic acid
CID 107090108

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid (CID 107090458) is 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid is CCC1CCCC(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid?
The InChIKey is LBWKSHIRRPWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4S/c1-2-10-4-3-5-11(8-10)21(19,20)12-6-7-13(15(17)18)14(16)9-12/h6-7,9-11H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid?
2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid has a molecular weight of 330.83 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-ethylcyclohexyl)sulfonylbenzoic acid is sourced from PubChem (CID 107090458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).