4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate

C15H19F3O5S — CID 126582901

IUPAC4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC2(C(F)(F)F)OCCO2)cc1
InChIInChI=1S/C15H19F3O5S/c1-12-4-6-13(7-5-12)24(19,20)23-9-3-2-8-14(15(16,17)18)21-10-11-22-14/h4-7H,2-3,8-11H2,1H3
InChIKeyCXSFUFRQCPKUBL-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.18
Rot. Bonds7

About 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate

4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate (PubChem CID 126582901) has the molecular formula C15H19F3O5S and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate
PubChem CID126582901
Molecular FormulaC15H19F3O5S
Molecular Weight368.37 g/mol
Exact Mass368.09
IUPAC Name4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC2(C(F)(F)F)OCCO2)cc1
InChIInChI=1S/C15H19F3O5S/c1-12-4-6-13(7-5-12)24(19,20)23-9-3-2-8-14(15(16,17)18)21-10-11-22-14/h4-7H,2-3,8-11H2,1H3
InChIKeyCXSFUFRQCPKUBL-UHFFFAOYSA-N
XLogP3.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate (CID 126582901) is 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC2(C(F)(F)F)OCCO2)cc1.
What is the InChIKey of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate?
The InChIKey is CXSFUFRQCPKUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O5S/c1-12-4-6-13(7-5-12)24(19,20)23-9-3-2-8-14(15(16,17)18)21-10-11-22-14/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate?
4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate has a molecular weight of 368.37 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 126582901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).