[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate

C12H12F3N3O3S — CID 89156895

IUPAC[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F
InChIInChI=1S/C12H12F3N3O3S/c1-22(19,20)21-9-5-4-8-11(10(9)12(13,14)15)16-17-18(8)6-7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyKNYGPJGAHQRWHU-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.20
Rot. Bonds4

About [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate

[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate (PubChem CID 89156895) has the molecular formula C12H12F3N3O3S and a molecular weight of 335.31 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate
PubChem CID89156895
Molecular FormulaC12H12F3N3O3S
Molecular Weight335.31 g/mol
Exact Mass335.06
IUPAC Name[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F
InChIInChI=1S/C12H12F3N3O3S/c1-22(19,20)21-9-5-4-8-11(10(9)12(13,14)15)16-17-18(8)6-7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyKNYGPJGAHQRWHU-UHFFFAOYSA-N
XLogP2.20
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate?
The IUPAC name of [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate (CID 89156895) is [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate.
What is the SMILES notation for [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate?
The canonical SMILES for [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(nnn2CC2CC2)c1C(F)(F)F.
What is the InChIKey of [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate?
The InChIKey is KNYGPJGAHQRWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3S/c1-22(19,20)21-9-5-4-8-11(10(9)12(13,14)15)16-17-18(8)6-7-2-3-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate?
[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate has a molecular weight of 335.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl] methanesulfonate is sourced from PubChem (CID 89156895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).