5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium

C32H31F4O3S+ — CID 158764295

IUPAC5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H16F4O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)14(17,18)8-2-3-9-21-12(20)10-4-6-11(19)7-5-10/h1-15H;4-7,19H,2-3,8-9H2,1H3/q+1;
InChIKeyIPBGINUTBNVOPS-UHFFFAOYSA-N
MW571.66 g/mol
LogP8.79
Rot. Bonds10

About 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium

5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium (PubChem CID 158764295) has the molecular formula C32H31F4O3S+ and a molecular weight of 571.66 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium.

Molecular Properties

Compound Name5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium
PubChem CID158764295
Molecular FormulaC32H31F4O3S+
Molecular Weight571.66 g/mol
Exact Mass571.19
IUPAC Name5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H16F4O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)14(17,18)8-2-3-9-21-12(20)10-4-6-11(19)7-5-10/h1-15H;4-7,19H,2-3,8-9H2,1H3/q+1;
InChIKeyIPBGINUTBNVOPS-UHFFFAOYSA-N
XLogP8.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenyl)sulfanylbenzoate
CID 2197182
Polyphenol 13b
CID 46907132
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(4-Hydroxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149398
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] benzoate
CID 59360521
4-[[4-(Trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid
CID 68577712
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-methacryloyloxy-benzoyloxy)-propane-1-sulfonate
CID 86639515
[4-[4-[2-Fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate
CID 118227627
Benzoic acid-2,2-difluoro-2-sulfo-ethyl ester diphenyl-4-hydroxyphenylsulfonium salt
CID 131729979
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 140157096
[1,1,1,3,3-Pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 140508851
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate
CID 158176919

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium?
The IUPAC name of 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium (CID 158764295) is 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium.
What is the SMILES notation for 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium?
The canonical SMILES for 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium is CC(F)(F)C(F)(F)CCCCOC(=O)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium?
The InChIKey is IPBGINUTBNVOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C14H16F4O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)14(17,18)8-2-3-9-21-12(20)10-4-6-11(19)7-5-10/h1-15H;4-7,19H,2-3,8-9H2,1H3/q+1;.
What are the key properties of 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium?
5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium has a molecular weight of 571.66 g/mol, XLogP of 8.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoroheptyl 4-hydroxybenzoate;triphenylsulfanium is sourced from PubChem (CID 158764295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).