[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate

C16H15F3O3S2 — CID 14202578

IUPAC[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)C1CC1)C(F)(F)F
InChIInChI=1S/C16H15F3O3S2/c17-16(18,19)24(20,21)22-23(15-11-12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2
InChIKeyZMRDTTXTNFMLAV-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.85
Rot. Bonds5

About [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate

[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 14202578) has the molecular formula C16H15F3O3S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID14202578
Molecular FormulaC16H15F3O3S2
Molecular Weight376.42 g/mol
Exact Mass376.04
IUPAC Name[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)C1CC1)C(F)(F)F
InChIInChI=1S/C16H15F3O3S2/c17-16(18,19)24(20,21)22-23(15-11-12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2
InChIKeyZMRDTTXTNFMLAV-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate (CID 14202578) is [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)C1CC1)C(F)(F)F.
What is the InChIKey of [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is ZMRDTTXTNFMLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3S2/c17-16(18,19)24(20,21)22-23(15-11-12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2.
What are the key properties of [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate?
[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 376.42 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 14202578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).