ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate

C13H13NO4S — CID 102568959

IUPACethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)CC1S(=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
InChIKeyUDLJNBRUSOUZER-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.31
Rot. Bonds4

About ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate

ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate (PubChem CID 102568959) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
PubChem CID102568959
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Nameethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)CC1S(=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
InChIKeyUDLJNBRUSOUZER-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate (CID 102568959) is ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate is CCOC(=O)C1(C#N)CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate?
The InChIKey is UDLJNBRUSOUZER-UHFFFAOYSA-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.
What are the key properties of ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate?
ethyl 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 ethyl 2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 102568959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).