2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid

C11H13FO3S — CID 79511360

IUPAC2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
SMILESCC(CCO)Sc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H13FO3S/c1-7(5-6-13)16-9-4-2-3-8(12)10(9)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyNDNNXTNKOSNMJI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.39
Rot. Bonds5

About 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid

2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid (PubChem CID 79511360) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
PubChem CID79511360
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
SMILESCC(CCO)Sc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H13FO3S/c1-7(5-6-13)16-9-4-2-3-8(12)10(9)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyNDNNXTNKOSNMJI-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 115547675
2-fluoro-6-phenylsulfanylbenzoic acid
CID 75356227
2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid
CID 114177524
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
2-fluoro-6-(hydroxymethyl)benzoic acid
CID 46831349
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
2-fluoro-6-methylbenzoic acid
CID 13478132
2-fluoro-6-(3-hydroxybutoxy)benzoic acid
CID 107014139
2-(4-ethylsulfanylphenyl)-6-fluorobenzoic acid
CID 53227315
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
2-butan-2-ylsulfanyl-6-fluorobenzenecarboximidamide
CID 79523193

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid (CID 79511360) is 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid is CC(CCO)Sc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The InChIKey is NDNNXTNKOSNMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-7(5-6-13)16-9-4-2-3-8(12)10(9)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 79511360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).