ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate

C15H17NO4S — CID 129239972

IUPACethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(CS(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H17NO4S/c1-2-20-14(17)9-15(7-8-15)11-21(18,19)13-5-3-12(10-16)4-6-13/h3-6H,2,7-9,11H2,1H3
InChIKeyRBQHRFWPSQOHFG-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.07
Rot. Bonds6

About ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate

ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate (PubChem CID 129239972) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate
PubChem CID129239972
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Nameethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(CS(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H17NO4S/c1-2-20-14(17)9-15(7-8-15)11-21(18,19)13-5-3-12(10-16)4-6-13/h3-6H,2,7-9,11H2,1H3
InChIKeyRBQHRFWPSQOHFG-UHFFFAOYSA-N
XLogP2.07
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate (CID 129239972) is ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate is CCOC(=O)CC1(CS(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate?
The InChIKey is RBQHRFWPSQOHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-2-20-14(17)9-15(7-8-15)11-21(18,19)13-5-3-12(10-16)4-6-13/h3-6H,2,7-9,11H2,1H3.
What are the key properties of ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate?
ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate has a molecular weight of 307.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 129239972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).