propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate

C12H13NO4S — CID 141444225

IUPACpropan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate
SMILESCC(C)OC(=O)C(C#N)C1C=CC=CC1=S(=O)=O
InChIInChI=1S/C12H13NO4S/c1-8(2)17-12(14)10(7-13)9-5-3-4-6-11(9)18(15)16/h3-6,8-10H,1-2H3
InChIKeyKLUFYIXSAUWIEN-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.87
Rot. Bonds3

About propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate

propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate (PubChem CID 141444225) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate
PubChem CID141444225
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namepropan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate
SMILESCC(C)OC(=O)C(C#N)C1C=CC=CC1=S(=O)=O
InChIInChI=1S/C12H13NO4S/c1-8(2)17-12(14)10(7-13)9-5-3-4-6-11(9)18(15)16/h3-6,8-10H,1-2H3
InChIKeyKLUFYIXSAUWIEN-UHFFFAOYSA-N
XLogP0.87
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate (CID 141444225) is propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate is CC(C)OC(=O)C(C#N)C1C=CC=CC1=S(=O)=O.
What is the InChIKey of propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is KLUFYIXSAUWIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8(2)17-12(14)10(7-13)9-5-3-4-6-11(9)18(15)16/h3-6,8-10H,1-2H3.
What are the key properties of propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate?
propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 267.31 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 141444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).