5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid

C12H12O4S — CID 91583799

IUPAC5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CS(=O)(=O)c1ccccc1)=CC(=O)O
InChIInChI=1S/C12H12O4S/c1-10(9-12(13)14)7-8-17(15,16)11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)
InChIKeyHYMZXDDZFWQDIS-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.00
Rot. Bonds4

About 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid

5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid (PubChem CID 91583799) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
PubChem CID91583799
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CS(=O)(=O)c1ccccc1)=CC(=O)O
InChIInChI=1S/C12H12O4S/c1-10(9-12(13)14)7-8-17(15,16)11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)
InChIKeyHYMZXDDZFWQDIS-UHFFFAOYSA-N
XLogP2.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
CID 88513820
CID 88513820
3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
CID 129105097
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide
CID 114618691
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
[4-[(E)-2-(benzenesulfonyl)ethenyl]phenyl] acetate
CID 101207507
(2Z,4E)-5-(2-hydroxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 15150197
(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 14785606
methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
CID 43623308
methyl (E)-4-(benzenesulfonyl)-2-diazobut-3-enoate
CID 137292200

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid (CID 91583799) is 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid is CC(C=CS(=O)(=O)c1ccccc1)=CC(=O)O.
What is the InChIKey of 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is HYMZXDDZFWQDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-10(9-12(13)14)7-8-17(15,16)11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14).
What are the key properties of 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid?
5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 91583799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).