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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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).