methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate

C15H18O5S — CID 11088194

IUPACmethyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O5S/c1-20-15(17)14(11-6-5-7-12(16)10-11)21(18,19)13-8-3-2-4-9-13/h2-4,8-9,11,14H,5-7,10H2,1H3
InChIKeyIUXWBTCDNSOHAL-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate

methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate (PubChem CID 11088194) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate
PubChem CID11088194
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Namemethyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18O5S/c1-20-15(17)14(11-6-5-7-12(16)10-11)21(18,19)13-8-3-2-4-9-13/h2-4,8-9,11,14H,5-7,10H2,1H3
InChIKeyIUXWBTCDNSOHAL-UHFFFAOYSA-N
XLogP1.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate (CID 11088194) is methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate is COC(=O)C(C1CCCC(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate?
The InChIKey is IUXWBTCDNSOHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-20-15(17)14(11-6-5-7-12(16)10-11)21(18,19)13-8-3-2-4-9-13/h2-4,8-9,11,14H,5-7,10H2,1H3.
What are the key properties of methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate?
methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate has a molecular weight of 310.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-(3-oxocyclohexyl)acetate is sourced from PubChem (CID 11088194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).