3,3,3-trifluoropropyl 4-methylbenzenesulfonate

C10H11F3O3S — CID 12635340

IUPAC3,3,3-trifluoropropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)F)cc1
InChIInChI=1S/C10H11F3O3S/c1-8-2-4-9(5-3-8)17(14,15)16-7-6-10(11,12)13/h2-5H,6-7H2,1H3
InChIKeyXQTHZBKUIVFAST-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.65
Rot. Bonds4

About 3,3,3-trifluoropropyl 4-methylbenzenesulfonate

3,3,3-trifluoropropyl 4-methylbenzenesulfonate (PubChem CID 12635340) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 4-methylbenzenesulfonate
PubChem CID12635340
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Name3,3,3-trifluoropropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)F)cc1
InChIInChI=1S/C10H11F3O3S/c1-8-2-4-9(5-3-8)17(14,15)16-7-6-10(11,12)13/h2-5H,6-7H2,1H3
InChIKeyXQTHZBKUIVFAST-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.65
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 3,3,3-trifluoropropyl 4-methylbenzenesulfonate?
The IUPAC name of 3,3,3-trifluoropropyl 4-methylbenzenesulfonate (CID 12635340) is 3,3,3-trifluoropropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3,3,3-trifluoropropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3,3,3-trifluoropropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoropropyl 4-methylbenzenesulfonate?
The InChIKey is XQTHZBKUIVFAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c1-8-2-4-9(5-3-8)17(14,15)16-7-6-10(11,12)13/h2-5H,6-7H2,1H3.
What are the key properties of 3,3,3-trifluoropropyl 4-methylbenzenesulfonate?
3,3,3-trifluoropropyl 4-methylbenzenesulfonate has a molecular weight of 268.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12635340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).