4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium

C41H55F3O5S2 — CID 86673633

IUPAC4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;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(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C30H39S.C11H17F3O5S/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;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h10-21H,1-9H3;8-9H,1-7H2,(H,16,17,18)/q+1;/p-1
InChIKeyOJUYZRXVTMEUCL-UHFFFAOYSA-M
MW749.01 g/mol
LogP10.65
Rot. Bonds9

About 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium

4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium (PubChem CID 86673633) has the molecular formula C41H55F3O5S2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
PubChem CID86673633
Molecular FormulaC41H55F3O5S2
Molecular Weight749.01 g/mol
Exact Mass748.34
IUPAC Name4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;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(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C30H39S.C11H17F3O5S/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;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h10-21H,1-9H3;8-9H,1-7H2,(H,16,17,18)/q+1;/p-1
InChIKeyOJUYZRXVTMEUCL-UHFFFAOYSA-M
XLogP10.65
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.01
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium (CID 86673633) is 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;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(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is OJUYZRXVTMEUCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C11H17F3O5S/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;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h10-21H,1-9H3;8-9H,1-7H2,(H,16,17,18)/q+1;/p-1.
What are the key properties of 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 749.01 g/mol, XLogP of 10.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 86673633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).