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

C30H33F3O5S2 — CID 159310528

IUPAC3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium
SMILESO=C(OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C20H25S.C10H9F3O5S/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;11-8(10(12,13)19(15,16)17)6-18-9(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
InChIKeyLCMBTJAIKIOKOG-UHFFFAOYSA-M
MW594.72 g/mol
LogP6.66
Rot. Bonds10

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

3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium (PubChem CID 159310528) has the molecular formula C30H33F3O5S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium.

Molecular Properties

Compound Name3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium
PubChem CID159310528
Molecular FormulaC30H33F3O5S2
Molecular Weight594.72 g/mol
Exact Mass594.17
IUPAC Name3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium
SMILESO=C(OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C20H25S.C10H9F3O5S/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;11-8(10(12,13)19(15,16)17)6-18-9(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
InChIKeyLCMBTJAIKIOKOG-UHFFFAOYSA-M
XLogP6.66
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 56.66
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 3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium?
The IUPAC name of 3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium (CID 159310528) is 3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium.
What is the SMILES notation for 3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium?
The canonical SMILES for 3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium is O=C(OCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of 3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium?
The InChIKey is LCMBTJAIKIOKOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25S.C10H9F3O5S/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;11-8(10(12,13)19(15,16)17)6-18-9(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-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium?
3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium has a molecular weight of 594.72 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-1,1,2-trifluoropropane-1-sulfonate;dibenzyl(cyclohexyl)sulfanium is sourced from PubChem (CID 159310528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).