2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid

C12H14Cl2O5S — CID 79354760

IUPAC2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCC(C)(O)CCS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O5S/c1-12(2,17)3-4-20(18,19)10-5-7(11(15)16)8(13)6-9(10)14/h5-6,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyREBPODJDDPOZML-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.63
Rot. Bonds5

About 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid

2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid (PubChem CID 79354760) has the molecular formula C12H14Cl2O5S and a molecular weight of 341.21 g/mol. Its IUPAC name is 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
PubChem CID79354760
Molecular FormulaC12H14Cl2O5S
Molecular Weight341.21 g/mol
Exact Mass339.99
IUPAC Name2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCC(C)(O)CCS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O5S/c1-12(2,17)3-4-20(18,19)10-5-7(11(15)16)8(13)6-9(10)14/h5-6,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyREBPODJDDPOZML-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-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79356123
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 43323433
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid
CID 90229551
4-(2-chlorophenyl)sulfonyl-2-methylbutan-2-ol
CID 139004687
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091
bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
CID 50942703
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid
CID 62385155

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid?
The IUPAC name of 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid (CID 79354760) is 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid?
The canonical SMILES for 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid is CC(C)(O)CCS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid?
The InChIKey is REBPODJDDPOZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O5S/c1-12(2,17)3-4-20(18,19)10-5-7(11(15)16)8(13)6-9(10)14/h5-6,17H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid?
2,4-dichloro-5-(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 2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid is sourced from PubChem (CID 79354760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).