2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid

C11H13FO3S — CID 107119900

IUPAC2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSCCCO)c1F
InChIInChI=1S/C11H13FO3S/c12-10-8(7-16-6-2-5-13)3-1-4-9(10)11(14)15/h1,3-4,13H,2,5-7H2,(H,14,15)
InChIKeyGTPGGOMNKNJNEB-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.14
Rot. Bonds6

About 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid

2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid (PubChem CID 107119900) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
PubChem CID107119900
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSCCCO)c1F
InChIInChI=1S/C11H13FO3S/c12-10-8(7-16-6-2-5-13)3-1-4-9(10)11(14)15/h1,3-4,13H,2,5-7H2,(H,14,15)
InChIKeyGTPGGOMNKNJNEB-UHFFFAOYSA-N
XLogP2.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.14
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-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119816
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 107118516
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid
CID 107119719
3-(2-bromoethyl)-2-fluorobenzoic acid
CID 174686593
2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307607
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382
2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid
CID 66113807
3-[(2-bromophenyl)methylsulfanyl]propan-1-ol
CID 60730507
3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
2-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107119917

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid (CID 107119900) is 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid is O=C(O)c1cccc(CSCCCO)c1F.
What is the InChIKey of 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid?
The InChIKey is GTPGGOMNKNJNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c12-10-8(7-16-6-2-5-13)3-1-4-9(10)11(14)15/h1,3-4,13H,2,5-7H2,(H,14,15).
What are the key properties of 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid?
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 107119900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).