trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate

C13H13NO4S — CID 99998946

IUPACtrans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO4S/c1-2-18-12(15)13(9-14)8-11(13)19(16,17)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-,13+/m0/s1
InChIKeyUDLJNBRUSOUZER-WCQYABFASA-N
MW279.32 g/mol
LogP1.31
Rot. Bonds4

About trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate (PubChem CID 99998946) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
PubChem CID99998946
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Nametrans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO4S/c1-2-18-12(15)13(9-14)8-11(13)19(16,17)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-,13+/m0/s1
InChIKeyUDLJNBRUSOUZER-WCQYABFASA-N
XLogP1.31
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
cis-ethyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902638
trans-ethyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902640
trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 102590881
cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-1-cyano-2-fluorocyclopropane-1-carboxylate
CID 134955507
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Cyclopropanecarboxylic acid, 1-(phenylsulfonyl)-, methyl ester
CID 93518
Ethyl 2-Fluoro-2-(phenylsulfonyl)cyclopropanecarboxylate
CID 139417195
Methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate
CID 157476591
Fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate
CID 174984916

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate (CID 99998946) is trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate?
The InChIKey is UDLJNBRUSOUZER-WCQYABFASA-N. The full InChI is InChI=1S/C13H13NO4S/c1-2-18-12(15)13(9-14)8-11(13)19(16,17)10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-,13+/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 99998946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).