ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate

C18H18F2O5S — CID 87451313

IUPACethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18F2O5S/c1-3-24-17(21)14-6-8-15(9-7-14)18(19,20)12-25-26(22,23)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3
InChIKeyCGIWEGVKMVKFDU-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.67
Rot. Bonds7

About ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate

ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate (PubChem CID 87451313) has the molecular formula C18H18F2O5S and a molecular weight of 384.40 g/mol. Its IUPAC name is ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate
PubChem CID87451313
Molecular FormulaC18H18F2O5S
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC Nameethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18F2O5S/c1-3-24-17(21)14-6-8-15(9-7-14)18(19,20)12-25-26(22,23)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3
InChIKeyCGIWEGVKMVKFDU-UHFFFAOYSA-N
XLogP3.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate?
The IUPAC name of ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate (CID 87451313) is ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate.
What is the SMILES notation for ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate?
The canonical SMILES for ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate is CCOC(=O)c1ccc(C(F)(F)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate?
The InChIKey is CGIWEGVKMVKFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O5S/c1-3-24-17(21)14-6-8-15(9-7-14)18(19,20)12-25-26(22,23)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate?
ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate has a molecular weight of 384.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]benzoate is sourced from PubChem (CID 87451313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).