5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid

C15H22O5S — CID 107704289

IUPAC5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)CCCCCCO)cc1C(=O)O
InChIInChI=1S/C15H22O5S/c1-11-9-12(2)14(10-13(11)15(17)18)21(19,20)8-6-4-3-5-7-16/h9-10,16H,3-8H2,1-2H3,(H,17,18)
InChIKeyJLPRLMUWGIALJP-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.33
Rot. Bonds8

About 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid

5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid (PubChem CID 107704289) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
PubChem CID107704289
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)CCCCCCO)cc1C(=O)O
InChIInChI=1S/C15H22O5S/c1-11-9-12(2)14(10-13(11)15(17)18)21(19,20)8-6-4-3-5-7-16/h9-10,16H,3-8H2,1-2H3,(H,17,18)
InChIKeyJLPRLMUWGIALJP-UHFFFAOYSA-N
XLogP2.33
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid
CID 107007621
3-(2,4,5-trimethylphenyl)sulfonylpropan-1-ol
CID 116853215
5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid
CID 43316979
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid
CID 43457325
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
CID 111104889
2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43316974
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid
CID 55052958
5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
3-(5-bromo-2-methylphenyl)sulfonylpropan-1-ol
CID 116853238

Frequently Asked Questions

What is the IUPAC name of 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid (CID 107704289) is 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)CCCCCCO)cc1C(=O)O.
What is the InChIKey of 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid?
The InChIKey is JLPRLMUWGIALJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11-9-12(2)14(10-13(11)15(17)18)21(19,20)8-6-4-3-5-7-16/h9-10,16H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid?
5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid has a molecular weight of 314.40 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 107704289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).