2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid

C13H17FO5S — CID 107704282

IUPAC2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCCCCCO)ccc1F
InChIInChI=1S/C13H17FO5S/c14-12-6-5-10(9-11(12)13(16)17)20(18,19)8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17)
InChIKeyKDWQSYCAKUZZJY-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.85
Rot. Bonds8

About 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid

2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid (PubChem CID 107704282) has the molecular formula C13H17FO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
PubChem CID107704282
Molecular FormulaC13H17FO5S
Molecular Weight304.34 g/mol
Exact Mass304.08
IUPAC Name2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCCCCCO)ccc1F
InChIInChI=1S/C13H17FO5S/c14-12-6-5-10(9-11(12)13(16)17)20(18,19)8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17)
InChIKeyKDWQSYCAKUZZJY-UHFFFAOYSA-N
XLogP1.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103179876
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
2-(3,4-difluorophenyl)sulfonylethanol
CID 111104635
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 43323577
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
6-[4-(2,4-dichlorophenyl)phenyl]sulfonylhexan-1-ol
CID 157128874
2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323578
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid (CID 107704282) is 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)CCCCCCO)ccc1F.
What is the InChIKey of 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid?
The InChIKey is KDWQSYCAKUZZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5S/c14-12-6-5-10(9-11(12)13(16)17)20(18,19)8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8H2,(H,16,17).
What are the key properties of 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid?
2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid has a molecular weight of 304.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid is sourced from PubChem (CID 107704282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).