(2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate

C11H15ClF3NO3S — CID 175752034

IUPAC(2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)Cc1ccccc1Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H15ClN.CHF3O3S/c1-12(2,3)8-9-6-4-5-7-10(9)11;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHVJAFEUMISBVHF-UHFFFAOYSA-M
MW333.76 g/mol
LogP2.60
Rot. Bonds2

About (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate

(2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate (PubChem CID 175752034) has the molecular formula C11H15ClF3NO3S and a molecular weight of 333.76 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate
PubChem CID175752034
Molecular FormulaC11H15ClF3NO3S
Molecular Weight333.76 g/mol
Exact Mass333.04
IUPAC Name(2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)Cc1ccccc1Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H15ClN.CHF3O3S/c1-12(2,3)8-9-6-4-5-7-10(9)11;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHVJAFEUMISBVHF-UHFFFAOYSA-M
XLogP2.60
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 52.60
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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Related Compounds

N-[(2-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 66604460
3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 2781549
benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
CID 87126496
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 21418855
4-N-[(2-chlorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide
CID 58188904
1-chloro-2-(2-chloroethylsulfonylmethyl)benzene
CID 103288106
2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
2-[(2-chlorophenyl)methyl]-2-fluoropropanedioic acid
CID 122239702
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
benzenethiol;trifluoromethanesulfonate
CID 23284292
iodobenzene;trifluoromethanesulfonate
CID 18458510

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate (CID 175752034) is (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate is C[N+](C)(C)Cc1ccccc1Cl.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is HVJAFEUMISBVHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15ClN.CHF3O3S/c1-12(2,3)8-9-6-4-5-7-10(9)11;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate?
(2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 333.76 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 175752034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).