benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol

C18H19F3O3S — CID 71334944

IUPACbenzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol
SMILESO=C(O)c1ccccc1.OCCC(CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3OS.C7H6O2/c12-11(13,14)9(6-7-15)8-16-10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6/h1-5,9,15H,6-8H2;1-5H,(H,8,9)
InChIKeyQURZVQSTSATZKW-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.72
Rot. Bonds6

About benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol

benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol (PubChem CID 71334944) has the molecular formula C18H19F3O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol.

Molecular Properties

Compound Namebenzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol
PubChem CID71334944
Molecular FormulaC18H19F3O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Namebenzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol
SMILESO=C(O)c1ccccc1.OCCC(CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3OS.C7H6O2/c12-11(13,14)9(6-7-15)8-16-10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6/h1-5,9,15H,6-8H2;1-5H,(H,8,9)
InChIKeyQURZVQSTSATZKW-UHFFFAOYSA-N
XLogP4.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol
CID 10563566
benzoic acid;2-phenylsulfanylethanol
CID 71357973
4,4,4-trifluoro-N-(1-phenylethyl)-3-(phenylsulfanylmethyl)butanamide
CID 151213976
benzoic acid;butane-1,3-diol
CID 66626965
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
5,5,5-trifluoro-1-phenylsulfanylpentan-2-ol
CID 65142111
strontium;benzoic acid;hydride
CID 173012916
benzoic acid;titanium;trihydrofluoride
CID 173018170
propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate
CID 101239189

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol?
The IUPAC name of benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol (CID 71334944) is benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol.
What is the SMILES notation for benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol?
The canonical SMILES for benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol is O=C(O)c1ccccc1.OCCC(CSc1ccccc1)C(F)(F)F.
What is the InChIKey of benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol?
The InChIKey is QURZVQSTSATZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS.C7H6O2/c12-11(13,14)9(6-7-15)8-16-10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6/h1-5,9,15H,6-8H2;1-5H,(H,8,9).
What are the key properties of benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol?
benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol has a molecular weight of 372.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4,4,4-trifluoro-3-(phenylsulfanylmethyl)butan-1-ol is sourced from PubChem (CID 71334944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).