(2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate

C16H20F2O6S — CID 154864543

IUPAC(2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate
SMILESCOc1cc(C=O)c(OS(=O)(=O)CC2CCCCC2(F)F)cc1OC
InChIInChI=1S/C16H20F2O6S/c1-22-14-7-11(9-19)13(8-15(14)23-2)24-25(20,21)10-12-5-3-4-6-16(12,17)18/h7-9,12H,3-6,10H2,1-2H3
InChIKeyVYSRPKOTSGKKQL-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.05
Rot. Bonds7

About (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate

(2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate (PubChem CID 154864543) has the molecular formula C16H20F2O6S and a molecular weight of 378.39 g/mol. Its IUPAC name is (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate.

Molecular Properties

Compound Name(2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate
PubChem CID154864543
Molecular FormulaC16H20F2O6S
Molecular Weight378.39 g/mol
Exact Mass378.09
IUPAC Name(2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate
SMILESCOc1cc(C=O)c(OS(=O)(=O)CC2CCCCC2(F)F)cc1OC
InChIInChI=1S/C16H20F2O6S/c1-22-14-7-11(9-19)13(8-15(14)23-2)24-25(20,21)10-12-5-3-4-6-16(12,17)18/h7-9,12H,3-6,10H2,1-2H3
InChIKeyVYSRPKOTSGKKQL-UHFFFAOYSA-N
XLogP3.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate 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 (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate?
The IUPAC name of (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate (CID 154864543) is (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate.
What is the SMILES notation for (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate?
The canonical SMILES for (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate is COc1cc(C=O)c(OS(=O)(=O)CC2CCCCC2(F)F)cc1OC.
What is the InChIKey of (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate?
The InChIKey is VYSRPKOTSGKKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O6S/c1-22-14-7-11(9-19)13(8-15(14)23-2)24-25(20,21)10-12-5-3-4-6-16(12,17)18/h7-9,12H,3-6,10H2,1-2H3.
What are the key properties of (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate?
(2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate has a molecular weight of 378.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate is sourced from PubChem (CID 154864543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).