4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid

C11H11F3O3S — CID 66126196

IUPAC4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(SCCCO)cc1C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)9-6-7(18-5-1-4-15)2-3-8(9)10(16)17/h2-3,6,15H,1,4-5H2,(H,16,17)
InChIKeyDTVRQJFJHGDNQD-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.88
Rot. Bonds5

About 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid

4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 66126196) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
PubChem CID66126196
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(SCCCO)cc1C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)9-6-7(18-5-1-4-15)2-3-8(9)10(16)17/h2-3,6,15H,1,4-5H2,(H,16,17)
InChIKeyDTVRQJFJHGDNQD-UHFFFAOYSA-N
XLogP2.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid (CID 66126196) is 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(SCCCO)cc1C(F)(F)F.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is DTVRQJFJHGDNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c12-11(13,14)9-6-7(18-5-1-4-15)2-3-8(9)10(16)17/h2-3,6,15H,1,4-5H2,(H,16,17).
What are the key properties of 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid?
4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 280.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66126196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).