4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid

C12H13FO4S — CID 80556984

IUPAC4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
SMILESCOC(=O)CCCSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13FO4S/c1-17-11(14)3-2-6-18-10-7-8(12(15)16)4-5-9(10)13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXVCJDRSJABXQPF-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.57
Rot. Bonds6

About 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid

4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid (PubChem CID 80556984) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
PubChem CID80556984
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
SMILESCOC(=O)CCCSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13FO4S/c1-17-11(14)3-2-6-18-10-7-8(12(15)16)4-5-9(10)13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXVCJDRSJABXQPF-UHFFFAOYSA-N
XLogP2.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557139
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66125982
4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
CID 106988391
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid (CID 80556984) is 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid is COC(=O)CCCSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid?
The InChIKey is XVCJDRSJABXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-17-11(14)3-2-6-18-10-7-8(12(15)16)4-5-9(10)13/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid?
4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid is sourced from PubChem (CID 80556984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).