(2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate

C11H14O4S — CID 123939783

IUPAC(2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate
SMILESCC(=O)OCC(=C1C=CC=CC1)S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-9(12)15-8-11(16(2,13)14)10-6-4-3-5-7-10/h3-6H,7-8H2,1-2H3
InChIKeyPJZLQLMQHCLTTO-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.36
Rot. Bonds3

About (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate

(2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate (PubChem CID 123939783) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate.

Molecular Properties

Compound Name(2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate
PubChem CID123939783
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name(2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate
SMILESCC(=O)OCC(=C1C=CC=CC1)S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-9(12)15-8-11(16(2,13)14)10-6-4-3-5-7-10/h3-6H,7-8H2,1-2H3
InChIKeyPJZLQLMQHCLTTO-UHFFFAOYSA-N
XLogP1.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate?
The IUPAC name of (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate (CID 123939783) is (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate.
What is the SMILES notation for (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate?
The canonical SMILES for (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate is CC(=O)OCC(=C1C=CC=CC1)S(C)(=O)=O.
What is the InChIKey of (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate?
The InChIKey is PJZLQLMQHCLTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9(12)15-8-11(16(2,13)14)10-6-4-3-5-7-10/h3-6H,7-8H2,1-2H3.
What are the key properties of (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate?
(2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate has a molecular weight of 242.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexa-2,4-dien-1-ylidene-2-methylsulfonylethyl) acetate is sourced from PubChem (CID 123939783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).