4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid

C11H13FO3S — CID 107908994

IUPAC4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(CO)SCc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H13FO3S/c1-7(5-13)16-6-8-4-9(12)2-3-10(8)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyHHRGZNHEVYDBAW-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.14
Rot. Bonds5

About 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid

4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid (PubChem CID 107908994) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
PubChem CID107908994
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
SMILESCC(CO)SCc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H13FO3S/c1-7(5-13)16-6-8-4-9(12)2-3-10(8)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyHHRGZNHEVYDBAW-UHFFFAOYSA-N
XLogP2.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

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CID 22101376
3-[(2,5-difluorophenyl)methylsulfanyl]butanoic acid
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CID 63674866
2-(benzylsulfanylmethyl)-4-fluorobenzoic acid
CID 114014735
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
CID 66104988
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid (CID 107908994) is 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid is CC(CO)SCc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is HHRGZNHEVYDBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-7(5-13)16-6-8-4-9(12)2-3-10(8)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15).
What are the key properties of 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid?
4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 107908994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).