methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate

C13H15ClO5S — CID 5341697

IUPACmethyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C13H15ClO5S/c1-18-12(15)13(6-8-19-9-7-13)20(16,17)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3
InChIKeyPNWVCKZGEMOYFU-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.84
Rot. Bonds3

About methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate

methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate (PubChem CID 5341697) has the molecular formula C13H15ClO5S and a molecular weight of 318.78 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate
PubChem CID5341697
Molecular FormulaC13H15ClO5S
Molecular Weight318.78 g/mol
Exact Mass318.03
IUPAC Namemethyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C13H15ClO5S/c1-18-12(15)13(6-8-19-9-7-13)20(16,17)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3
InChIKeyPNWVCKZGEMOYFU-UHFFFAOYSA-N
XLogP1.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate 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 methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate (CID 5341697) is methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate?
The InChIKey is PNWVCKZGEMOYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5S/c1-18-12(15)13(6-8-19-9-7-13)20(16,17)11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate?
methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate has a molecular weight of 318.78 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)sulfonyloxane-4-carboxylate is sourced from PubChem (CID 5341697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).