3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid

C14H20O5S — CID 62229233

IUPAC3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)CCCCCO)c1C
InChIInChI=1S/C14H20O5S/c1-10-8-12(14(16)17)9-13(11(10)2)20(18,19)7-5-3-4-6-15/h8-9,15H,3-7H2,1-2H3,(H,16,17)
InChIKeyNDUFBVWAHSISAY-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.94
Rot. Bonds7

About 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid

3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid (PubChem CID 62229233) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
PubChem CID62229233
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)CCCCCO)c1C
InChIInChI=1S/C14H20O5S/c1-10-8-12(14(16)17)9-13(11(10)2)20(18,19)7-5-3-4-6-15/h8-9,15H,3-7H2,1-2H3,(H,16,17)
InChIKeyNDUFBVWAHSISAY-UHFFFAOYSA-N
XLogP1.94
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.94
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

3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514460
5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
CID 107704289
4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid
CID 55052958
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
CID 111104889
3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid (CID 62229233) is 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)CCCCCO)c1C.
What is the InChIKey of 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid?
The InChIKey is NDUFBVWAHSISAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-10-8-12(14(16)17)9-13(11(10)2)20(18,19)7-5-3-4-6-15/h8-9,15H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid?
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 62229233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).