ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate

C13H16O6S — CID 86589160

IUPACethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(CS(=O)(=O)c2ccc(OC)cc2)CO1
InChIInChI=1S/C13H16O6S/c1-3-18-12(14)13(8-19-13)9-20(15,16)11-6-4-10(17-2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyJNMGKHMWPSCVAV-UHFFFAOYSA-N
MW300.33 g/mol
LogP0.80
Rot. Bonds6

About ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate

ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate (PubChem CID 86589160) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate
PubChem CID86589160
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Nameethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(CS(=O)(=O)c2ccc(OC)cc2)CO1
InChIInChI=1S/C13H16O6S/c1-3-18-12(14)13(8-19-13)9-20(15,16)11-6-4-10(17-2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyJNMGKHMWPSCVAV-UHFFFAOYSA-N
XLogP0.80
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 582717
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ethyl 2-(4-methoxyphenyl)selanylacetate
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CID 142504241
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
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CID 10979504
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]butanoate
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1-cyclopropyl-2-(4-methoxyphenyl)sulfonylethanone
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CID 45112147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate (CID 86589160) is ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate is CCOC(=O)C1(CS(=O)(=O)c2ccc(OC)cc2)CO1.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate?
The InChIKey is JNMGKHMWPSCVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S/c1-3-18-12(14)13(8-19-13)9-20(15,16)11-6-4-10(17-2)5-7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate?
ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)sulfonylmethyl]oxirane-2-carboxylate is sourced from PubChem (CID 86589160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).