2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid

C13H14O4S — CID 72610306

IUPAC2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid
SMILESC=C(C=CC=C1C=CC=CC1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C13H14O4S/c1-11(18(16,17)10-13(14)15)6-5-9-12-7-3-2-4-8-12/h2-7,9H,1,8,10H2,(H,14,15)
InChIKeyBKQJZZIKOGNQFJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.00
Rot. Bonds5

About 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid

2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid (PubChem CID 72610306) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid
PubChem CID72610306
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid
SMILESC=C(C=CC=C1C=CC=CC1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C13H14O4S/c1-11(18(16,17)10-13(14)15)6-5-9-12-7-3-2-4-8-12/h2-7,9H,1,8,10H2,(H,14,15)
InChIKeyBKQJZZIKOGNQFJ-UHFFFAOYSA-N
XLogP2.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid?
The IUPAC name of 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid (CID 72610306) is 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid.
What is the SMILES notation for 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid?
The canonical SMILES for 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid is C=C(C=CC=C1C=CC=CC1)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid?
The InChIKey is BKQJZZIKOGNQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-11(18(16,17)10-13(14)15)6-5-9-12-7-3-2-4-8-12/h2-7,9H,1,8,10H2,(H,14,15).
What are the key properties of 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid?
2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid has a molecular weight of 266.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-ylsulfonyl)acetic acid is sourced from PubChem (CID 72610306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).