benzhydryl(trimethyl)azanium;trifluoromethanesulfonate

C17H20F3NO3S — CID 23025274

IUPACbenzhydryl(trimethyl)azanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)C(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H20N.CHF3O3S/c1-17(2,3)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;2-1(3,4)8(5,6)7/h4-13,16H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyPDRVUZAJNBGNPL-UHFFFAOYSA-M
MW375.41 g/mol
LogP3.53
Rot. Bonds3

About benzhydryl(trimethyl)azanium;trifluoromethanesulfonate

benzhydryl(trimethyl)azanium;trifluoromethanesulfonate (PubChem CID 23025274) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is benzhydryl(trimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzhydryl(trimethyl)azanium;trifluoromethanesulfonate
PubChem CID23025274
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Namebenzhydryl(trimethyl)azanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)C(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H20N.CHF3O3S/c1-17(2,3)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;2-1(3,4)8(5,6)7/h4-13,16H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyPDRVUZAJNBGNPL-UHFFFAOYSA-M
XLogP3.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 benzhydryl(trimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of benzhydryl(trimethyl)azanium;trifluoromethanesulfonate (CID 23025274) is benzhydryl(trimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for benzhydryl(trimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for benzhydryl(trimethyl)azanium;trifluoromethanesulfonate is C[N+](C)(C)C(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzhydryl(trimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is PDRVUZAJNBGNPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N.CHF3O3S/c1-17(2,3)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;2-1(3,4)8(5,6)7/h4-13,16H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of benzhydryl(trimethyl)azanium;trifluoromethanesulfonate?
benzhydryl(trimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 375.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl(trimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 23025274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).