4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid

C10H11FO4S — CID 79672426

IUPAC4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(SCC(O)CO)c(F)c1
InChIInChI=1S/C10H11FO4S/c11-8-3-6(10(14)15)1-2-9(8)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeyBPFKZKAQFFFHMX-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.97
Rot. Bonds5

About 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid

4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid (PubChem CID 79672426) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
PubChem CID79672426
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(SCC(O)CO)c(F)c1
InChIInChI=1S/C10H11FO4S/c11-8-3-6(10(14)15)1-2-9(8)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeyBPFKZKAQFFFHMX-UHFFFAOYSA-N
XLogP0.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66125982
2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
CID 79672427
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
CID 79014855
5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid
CID 79682685
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
CID 79683123
4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
CID 106988391
3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid
CID 82850938
3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79671989
3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide
CID 82990247
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid (CID 79672426) is 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid is O=C(O)c1ccc(SCC(O)CO)c(F)c1.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid?
The InChIKey is BPFKZKAQFFFHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c11-8-3-6(10(14)15)1-2-9(8)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15).
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid?
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid is sourced from PubChem (CID 79672426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).