3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid

C11H10O5S — CID 56635637

IUPAC3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)C(=CC(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C11H10O5S/c1-16-11(14)9(7-10(12)13)17(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
InChIKeyVPOWAJWEVYZJGD-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.94
Rot. Bonds4

About 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid

3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 56635637) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid
PubChem CID56635637
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Name3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)C(=CC(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C11H10O5S/c1-16-11(14)9(7-10(12)13)17(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
InChIKeyVPOWAJWEVYZJGD-UHFFFAOYSA-N
XLogP0.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-(benzenesulfinyl)-4,4-dimethoxybut-2-enoate
CID 67457029
(Z)-2-(benzenesulfinyl)but-2-enoic acid
CID 15506223
(E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid
CID 140980958
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
(Z)-2-(benzenesulfinyl)-3-chloro-N-ethylprop-2-enamide
CID 121222450
1-(benzenesulfinyl)ethenylsulfinylbenzene
CID 19348887
methyl (E)-3-(benzenesulfinyl)prop-2-enoate
CID 11095882
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
(E)-2-(benzenesulfinyl)-3-(dimethylamino)-N-(4-methylphenyl)prop-2-enamide
CID 53349771

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid (CID 56635637) is 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid is COC(=O)C(=CC(=O)O)S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is VPOWAJWEVYZJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S/c1-16-11(14)9(7-10(12)13)17(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13).
What are the key properties of 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid?
3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 254.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 56635637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).