2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid

C12H14Cl2O5S — CID 79356123

IUPAC2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCC(C)(O)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C12H14Cl2O5S/c1-12(2,17)3-4-20(18,19)9-6-7(13)5-8(10(9)14)11(15)16/h5-6,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyGYLJTSHGXZVSDT-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.63
Rot. Bonds5

About 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid

2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid (PubChem CID 79356123) has the molecular formula C12H14Cl2O5S and a molecular weight of 341.21 g/mol. Its IUPAC name is 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
PubChem CID79356123
Molecular FormulaC12H14Cl2O5S
Molecular Weight341.21 g/mol
Exact Mass339.99
IUPAC Name2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCC(C)(O)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C12H14Cl2O5S/c1-12(2,17)3-4-20(18,19)9-6-7(13)5-8(10(9)14)11(15)16/h5-6,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyGYLJTSHGXZVSDT-UHFFFAOYSA-N
XLogP2.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79354760
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 65163000
2,5-dichloro-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225908
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 62900058
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115943007
5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
CID 82891153
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
CID 104827579

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid?
The IUPAC name of 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid (CID 79356123) is 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid?
The canonical SMILES for 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid is CC(C)(O)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid?
The InChIKey is GYLJTSHGXZVSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O5S/c1-12(2,17)3-4-20(18,19)9-6-7(13)5-8(10(9)14)11(15)16/h5-6,17H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid?
2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid is sourced from PubChem (CID 79356123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).