ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate

C12H14O5S — CID 134967329

IUPACethyl 2-(benzenesulfonyl)oxetane-2-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccccc2)CCO1
InChIInChI=1S/C12H14O5S/c1-2-16-11(13)12(8-9-17-12)18(14,15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyFBGNMAVIJXRCIO-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.14
Rot. Bonds4

About ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate

ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate (PubChem CID 134967329) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)oxetane-2-carboxylate
PubChem CID134967329
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Nameethyl 2-(benzenesulfonyl)oxetane-2-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccccc2)CCO1
InChIInChI=1S/C12H14O5S/c1-2-16-11(13)12(8-9-17-12)18(14,15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyFBGNMAVIJXRCIO-UHFFFAOYSA-N
XLogP1.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate
CID 10870810
Ethyl 4-(benzenesulfonyl)butanoate
CID 14291360
Ethyl 3-(benzenesulfonyl)but-3-enoate
CID 85575264
2-Ethoxy-3-(phenylsulfonyl)propionic acid
CID 129805845
ethyl (2R,4R)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 134953576
Ethyl 4-(benzenesulfonyl)-2-oxobutanoate
CID 135040251
Ethyl 2-(benzenesulfonyl)-2-(2-bromoethoxy)acetate
CID 138972129
ethyl (2R)-2-(benzenesulfonyl)oxetane-2-carboxylate
CID 138974352
Ethyl 2-(4-fluorophenyl)sulfonyl-2-hydroxypropanoate
CID 9856835
Ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate
CID 42647130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate (CID 134967329) is ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate is CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCO1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate?
The InChIKey is FBGNMAVIJXRCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-2-16-11(13)12(8-9-17-12)18(14,15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate?
ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)oxetane-2-carboxylate is sourced from PubChem (CID 134967329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).