3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium

C29H33F3O6S3 — CID 158573289

IUPAC3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium
SMILESO=S(=O)(OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C20H25S.C9H9F3O6S2/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;10-8(9(11,12)20(15,16)17)6-18-19(13,14)7-4-2-1-3-5-7/h1-2,4-7,10-13,20H,3,8-9,14-17H2;1-5,8H,6H2,(H,15,16,17)/q+1;/p-1
InChIKeyHSIPPGWMUTULSR-UHFFFAOYSA-M
MW630.77 g/mol
LogP6.21
Rot. Bonds11

About 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium

3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium (PubChem CID 158573289) has the molecular formula C29H33F3O6S3 and a molecular weight of 630.77 g/mol. Its IUPAC name is 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium.

Molecular Properties

Compound Name3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium
PubChem CID158573289
Molecular FormulaC29H33F3O6S3
Molecular Weight630.77 g/mol
Exact Mass630.14
IUPAC Name3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium
SMILESO=S(=O)(OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C20H25S.C9H9F3O6S2/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;10-8(9(11,12)20(15,16)17)6-18-19(13,14)7-4-2-1-3-5-7/h1-2,4-7,10-13,20H,3,8-9,14-17H2;1-5,8H,6H2,(H,15,16,17)/q+1;/p-1
InChIKeyHSIPPGWMUTULSR-UHFFFAOYSA-M
XLogP6.21
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium?
The IUPAC name of 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium (CID 158573289) is 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium.
What is the SMILES notation for 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium?
The canonical SMILES for 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium is O=S(=O)(OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium?
The InChIKey is HSIPPGWMUTULSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25S.C9H9F3O6S2/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;10-8(9(11,12)20(15,16)17)6-18-19(13,14)7-4-2-1-3-5-7/h1-2,4-7,10-13,20H,3,8-9,14-17H2;1-5,8H,6H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium?
3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium has a molecular weight of 630.77 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyloxy)-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium is sourced from PubChem (CID 158573289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).