4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium

C38H43F3O2S — CID 161087334

IUPAC4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=C([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H39S.C8H5F3O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h10-21H,1-9H3;1-4H,(H,12,13)/q+1;/p-1
InChIKeyUGRVPZIFCKDGNP-UHFFFAOYSA-M
MW620.82 g/mol
LogP9.74
Rot. Bonds4

About 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium

4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium (PubChem CID 161087334) has the molecular formula C38H43F3O2S and a molecular weight of 620.82 g/mol. Its IUPAC name is 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
PubChem CID161087334
Molecular FormulaC38H43F3O2S
Molecular Weight620.82 g/mol
Exact Mass620.29
IUPAC Name4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=C([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H39S.C8H5F3O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h10-21H,1-9H3;1-4H,(H,12,13)/q+1;/p-1
InChIKeyUGRVPZIFCKDGNP-UHFFFAOYSA-M
XLogP9.74
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
magnesium 4-tert-butylbenzoate
CID 21117899
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 161388357
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603393
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
CID 139960063
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
CID 87944098

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium (CID 161087334) is 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=C([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is UGRVPZIFCKDGNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C8H5F3O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h10-21H,1-9H3;1-4H,(H,12,13)/q+1;/p-1.
What are the key properties of 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium?
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 620.82 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 161087334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).