2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate

C15H14BrF3O3S2 — CID 25193077

IUPAC2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate
SMILESBrCC[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14BrS.CHF3O3S/c15-11-12-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)8(5,6)7/h1-10H,11-12H2;(H,5,6,7)/q+1;/p-1
InChIKeySAXNFOVPRAUGNK-UHFFFAOYSA-M
MW443.31 g/mol
LogP4.17
Rot. Bonds4

About 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate

2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 25193077) has the molecular formula C15H14BrF3O3S2 and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID25193077
Molecular FormulaC15H14BrF3O3S2
Molecular Weight443.31 g/mol
Exact Mass441.95
IUPAC Name2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate
SMILESBrCC[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14BrS.CHF3O3S/c15-11-12-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)8(5,6)7/h1-10H,11-12H2;(H,5,6,7)/q+1;/p-1
InChIKeySAXNFOVPRAUGNK-UHFFFAOYSA-M
XLogP4.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate (CID 25193077) is 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate is BrCC[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is SAXNFOVPRAUGNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14BrS.CHF3O3S/c15-11-12-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)8(5,6)7/h1-10H,11-12H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate?
2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 443.31 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 25193077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).