11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid

C18H25F3O2S — CID 68913121

IUPAC11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
SMILESO=C(O)CCCCCCCCCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3O2S/c19-18(20,21)15-10-12-16(13-11-15)24-14-8-6-4-2-1-3-5-7-9-17(22)23/h10-13H,1-9,14H2,(H,22,23)
InChIKeyUFVONFYOQRVLKS-UHFFFAOYSA-N
MW362.46 g/mol
LogP6.39
Rot. Bonds12

About 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid

11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid (PubChem CID 68913121) has the molecular formula C18H25F3O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid.

Molecular Properties

Compound Name11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
PubChem CID68913121
Molecular FormulaC18H25F3O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
SMILESO=C(O)CCCCCCCCCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3O2S/c19-18(20,21)15-10-12-16(13-11-15)24-14-8-6-4-2-1-3-5-7-9-17(22)23/h10-13H,1-9,14H2,(H,22,23)
InChIKeyUFVONFYOQRVLKS-UHFFFAOYSA-N
XLogP6.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.46
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

11-phenylsulfanylundecanoic acid
CID 4109674
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid
CID 57241243
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 91192334
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene
CID 154202846
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791

Frequently Asked Questions

What is the IUPAC name of 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid?
The IUPAC name of 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid (CID 68913121) is 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid.
What is the SMILES notation for 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid?
The canonical SMILES for 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid is O=C(O)CCCCCCCCCCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid?
The InChIKey is UFVONFYOQRVLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2S/c19-18(20,21)15-10-12-16(13-11-15)24-14-8-6-4-2-1-3-5-7-9-17(22)23/h10-13H,1-9,14H2,(H,22,23).
What are the key properties of 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid?
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid has a molecular weight of 362.46 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid is sourced from PubChem (CID 68913121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).