methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate

C14H18O5S — CID 3239604

IUPACmethyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C14H18O5S/c1-11-3-5-12(6-4-11)20(16,17)14(13(15)18-2)7-9-19-10-8-14/h3-6H,7-10H2,1-2H3
InChIKeyLMWFDNMZTICDIT-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.49
Rot. Bonds3

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

methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate (PubChem CID 3239604) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
PubChem CID3239604
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C14H18O5S/c1-11-3-5-12(6-4-11)20(16,17)14(13(15)18-2)7-9-19-10-8-14/h3-6H,7-10H2,1-2H3
InChIKeyLMWFDNMZTICDIT-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate (CID 3239604) is methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCOCC1.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate?
The InChIKey is LMWFDNMZTICDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-11-3-5-12(6-4-11)20(16,17)14(13(15)18-2)7-9-19-10-8-14/h3-6H,7-10H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate?
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate is sourced from PubChem (CID 3239604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).