1,2,2-trifluoroethyl 2-methylbenzenesulfonate

C9H9F3O3S — CID 175154901

IUPAC1,2,2-trifluoroethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OC(F)C(F)F
InChIInChI=1S/C9H9F3O3S/c1-6-4-2-3-5-7(6)16(13,14)15-9(12)8(10)11/h2-5,8-9H,1H3
InChIKeyRDMVOQAUWJZIDS-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.26
Rot. Bonds4

About 1,2,2-trifluoroethyl 2-methylbenzenesulfonate

1,2,2-trifluoroethyl 2-methylbenzenesulfonate (PubChem CID 175154901) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 1,2,2-trifluoroethyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name1,2,2-trifluoroethyl 2-methylbenzenesulfonate
PubChem CID175154901
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name1,2,2-trifluoroethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OC(F)C(F)F
InChIInChI=1S/C9H9F3O3S/c1-6-4-2-3-5-7(6)16(13,14)15-9(12)8(10)11/h2-5,8-9H,1H3
InChIKeyRDMVOQAUWJZIDS-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,2,2-trifluoroethyl 2-methylbenzenesulfonate?
The IUPAC name of 1,2,2-trifluoroethyl 2-methylbenzenesulfonate (CID 175154901) is 1,2,2-trifluoroethyl 2-methylbenzenesulfonate.
What is the SMILES notation for 1,2,2-trifluoroethyl 2-methylbenzenesulfonate?
The canonical SMILES for 1,2,2-trifluoroethyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OC(F)C(F)F.
What is the InChIKey of 1,2,2-trifluoroethyl 2-methylbenzenesulfonate?
The InChIKey is RDMVOQAUWJZIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-6-4-2-3-5-7(6)16(13,14)15-9(12)8(10)11/h2-5,8-9H,1H3.
What are the key properties of 1,2,2-trifluoroethyl 2-methylbenzenesulfonate?
1,2,2-trifluoroethyl 2-methylbenzenesulfonate has a molecular weight of 254.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoroethyl 2-methylbenzenesulfonate is sourced from PubChem (CID 175154901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).