3-decylsulfanyl-4-fluorobenzoic acid

C17H25FO2S — CID 80554735

IUPAC3-decylsulfanyl-4-fluorobenzoic acid
SMILESCCCCCCCCCCSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C17H25FO2S/c1-2-3-4-5-6-7-8-9-12-21-16-13-14(17(19)20)10-11-15(16)18/h10-11,13H,2-9,12H2,1H3,(H,19,20)
InChIKeyPASFHILYCCYKAT-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.76
Rot. Bonds11

About 3-decylsulfanyl-4-fluorobenzoic acid

3-decylsulfanyl-4-fluorobenzoic acid (PubChem CID 80554735) has the molecular formula C17H25FO2S and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-decylsulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-decylsulfanyl-4-fluorobenzoic acid
PubChem CID80554735
Molecular FormulaC17H25FO2S
Molecular Weight312.45 g/mol
Exact Mass312.16
IUPAC Name3-decylsulfanyl-4-fluorobenzoic acid
SMILESCCCCCCCCCCSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C17H25FO2S/c1-2-3-4-5-6-7-8-9-12-21-16-13-14(17(19)20)10-11-15(16)18/h10-11,13H,2-9,12H2,1H3,(H,19,20)
InChIKeyPASFHILYCCYKAT-UHFFFAOYSA-N
XLogP5.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
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 3-decylsulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-decylsulfanyl-4-fluorobenzoic acid (CID 80554735) is 3-decylsulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-decylsulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-decylsulfanyl-4-fluorobenzoic acid is CCCCCCCCCCSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-decylsulfanyl-4-fluorobenzoic acid?
The InChIKey is PASFHILYCCYKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO2S/c1-2-3-4-5-6-7-8-9-12-21-16-13-14(17(19)20)10-11-15(16)18/h10-11,13H,2-9,12H2,1H3,(H,19,20).
What are the key properties of 3-decylsulfanyl-4-fluorobenzoic acid?
3-decylsulfanyl-4-fluorobenzoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decylsulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 80554735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).