3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid

C10H11FO3S — CID 66125982

IUPAC3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCCCO)c(F)c1
InChIInChI=1S/C10H11FO3S/c11-8-6-7(10(13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5H2,(H,13,14)
InChIKeyLJFFUIVDQKHDRT-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.00
Rot. Bonds5

About 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid

3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid (PubChem CID 66125982) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
PubChem CID66125982
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCCCO)c(F)c1
InChIInChI=1S/C10H11FO3S/c11-8-6-7(10(13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5H2,(H,13,14)
InChIKeyLJFFUIVDQKHDRT-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66126171
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
CID 80556984
5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
CID 114896275
3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
CID 79186797
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid (CID 66125982) is 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid is O=C(O)c1ccc(SCCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid?
The InChIKey is LJFFUIVDQKHDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c11-8-6-7(10(13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5H2,(H,13,14).
What are the key properties of 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid?
3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid has a molecular weight of 230.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid is sourced from PubChem (CID 66125982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).