4-fluoro-3-hexylsulfanylbenzoic acid

C13H17FO2S — CID 80556462

IUPAC4-fluoro-3-hexylsulfanylbenzoic acid
SMILESCCCCCCSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FO2S/c1-2-3-4-5-8-17-12-9-10(13(15)16)6-7-11(12)14/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyFWLBVPSHDCQJCO-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.20
Rot. Bonds7

About 4-fluoro-3-hexylsulfanylbenzoic acid

4-fluoro-3-hexylsulfanylbenzoic acid (PubChem CID 80556462) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-fluoro-3-hexylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-hexylsulfanylbenzoic acid
PubChem CID80556462
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name4-fluoro-3-hexylsulfanylbenzoic acid
SMILESCCCCCCSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FO2S/c1-2-3-4-5-8-17-12-9-10(13(15)16)6-7-11(12)14/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyFWLBVPSHDCQJCO-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-hexylsulfanylbenzoic 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

3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
CID 80556984
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
2-amino-3-fluoro-6-pentylsulfanylbenzoic acid
CID 107747219
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66125982
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hexylsulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-hexylsulfanylbenzoic acid (CID 80556462) is 4-fluoro-3-hexylsulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-hexylsulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-hexylsulfanylbenzoic acid is CCCCCCSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-hexylsulfanylbenzoic acid?
The InChIKey is FWLBVPSHDCQJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-2-3-4-5-8-17-12-9-10(13(15)16)6-7-11(12)14/h6-7,9H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-3-hexylsulfanylbenzoic acid?
4-fluoro-3-hexylsulfanylbenzoic acid has a molecular weight of 256.34 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-hexylsulfanylbenzoic acid is sourced from PubChem (CID 80556462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).