2,4-dichloro-5-cyclohexylsulfonylbenzoic acid

C13H14Cl2O4S — CID 43323448

IUPAC2,4-dichloro-5-cyclohexylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O4S/c14-10-7-11(15)12(6-9(10)13(16)17)20(18,19)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17)
InChIKeyWRCQAQDTLSBRDA-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.80
Rot. Bonds3

About 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid

2,4-dichloro-5-cyclohexylsulfonylbenzoic acid (PubChem CID 43323448) has the molecular formula C13H14Cl2O4S and a molecular weight of 337.22 g/mol. Its IUPAC name is 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-cyclohexylsulfonylbenzoic acid
PubChem CID43323448
Molecular FormulaC13H14Cl2O4S
Molecular Weight337.22 g/mol
Exact Mass336.00
IUPAC Name2,4-dichloro-5-cyclohexylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O4S/c14-10-7-11(15)12(6-9(10)13(16)17)20(18,19)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17)
InChIKeyWRCQAQDTLSBRDA-UHFFFAOYSA-N
XLogP3.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-cyclohexylsulfonylbenzoic acid
CID 43323793
2-chloro-4-cyclobutylsulfonylbenzoic acid
CID 146193870
2,4-dichloro-5-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62943175
2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 124705019
4-chloro-N-cyclohexyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide
CID 126508892
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583828
2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid
CID 62385155
bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
CID 50942703
2,4-dichloro-5-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65367352
2,4-dichloro-5-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716887
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid?
The IUPAC name of 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid (CID 43323448) is 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid.
What is the SMILES notation for 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid?
The canonical SMILES for 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)C2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid?
The InChIKey is WRCQAQDTLSBRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4S/c14-10-7-11(15)12(6-9(10)13(16)17)20(18,19)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17).
What are the key properties of 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid?
2,4-dichloro-5-cyclohexylsulfonylbenzoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-cyclohexylsulfonylbenzoic acid is sourced from PubChem (CID 43323448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).