methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate

C16H22O5S — CID 118445077

IUPACmethyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate
SMILESCCC1(S(=O)(=O)c2cccc(C)c2)CCOC(C(=O)OC)C1
InChIInChI=1S/C16H22O5S/c1-4-16(8-9-21-14(11-16)15(17)20-3)22(18,19)13-7-5-6-12(2)10-13/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyUJKBJXKAQIUGCU-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate

methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate (PubChem CID 118445077) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate
PubChem CID118445077
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namemethyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate
SMILESCCC1(S(=O)(=O)c2cccc(C)c2)CCOC(C(=O)OC)C1
InChIInChI=1S/C16H22O5S/c1-4-16(8-9-21-14(11-16)15(17)20-3)22(18,19)13-7-5-6-12(2)10-13/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyUJKBJXKAQIUGCU-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate?
The IUPAC name of methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate (CID 118445077) is methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate.
What is the SMILES notation for methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate?
The canonical SMILES for methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate is CCC1(S(=O)(=O)c2cccc(C)c2)CCOC(C(=O)OC)C1.
What is the InChIKey of methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate?
The InChIKey is UJKBJXKAQIUGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-4-16(8-9-21-14(11-16)15(17)20-3)22(18,19)13-7-5-6-12(2)10-13/h5-7,10,14H,4,8-9,11H2,1-3H3.
What are the key properties of methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate?
methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate has a molecular weight of 326.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-4-(3-methylphenyl)sulfonyloxane-2-carboxylate is sourced from PubChem (CID 118445077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).