4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium

C29H31F3O5S2 — CID 86673631

IUPAC4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H17F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h1-15H;8-9H,1-7H2,(H,16,17,18)/q+1;/p-1
InChIKeySMQGSLLYTNNNES-UHFFFAOYSA-M
MW580.69 g/mol
LogP6.76
Rot. Bonds9

About 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium

4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium (PubChem CID 86673631) has the molecular formula C29H31F3O5S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
PubChem CID86673631
Molecular FormulaC29H31F3O5S2
Molecular Weight580.69 g/mol
Exact Mass580.16
IUPAC Name4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H17F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h1-15H;8-9H,1-7H2,(H,16,17,18)/q+1;/p-1
InChIKeySMQGSLLYTNNNES-UHFFFAOYSA-M
XLogP6.76
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.76
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;triphenylsulfanium?
The IUPAC name of 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium (CID 86673631) is 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium is O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
The InChIKey is SMQGSLLYTNNNES-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H17F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h1-15H;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;triphenylsulfanium?
4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium has a molecular weight of 580.69 g/mol, XLogP of 6.76, 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;triphenylsulfanium is sourced from PubChem (CID 86673631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).