(Z)-2-(benzenesulfinyl)but-2-enoic acid

C10H10O3S — CID 15506223

IUPAC(Z)-2-(benzenesulfinyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-2-9(10(11)12)14(13)8-6-4-3-5-7-8/h2-7H,1H3,(H,11,12)/b9-2-
InChIKeyIPDSNRRHTAGRNT-MBXJOHMKSA-N
MW210.25 g/mol
LogP1.78
Rot. Bonds3

About (Z)-2-(benzenesulfinyl)but-2-enoic acid

(Z)-2-(benzenesulfinyl)but-2-enoic acid (PubChem CID 15506223) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is (Z)-2-(benzenesulfinyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(benzenesulfinyl)but-2-enoic acid
PubChem CID15506223
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name(Z)-2-(benzenesulfinyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-2-9(10(11)12)14(13)8-6-4-3-5-7-8/h2-7H,1H3,(H,11,12)/b9-2-
InChIKeyIPDSNRRHTAGRNT-MBXJOHMKSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfinyl)but-2-enoic acid?
The IUPAC name of (Z)-2-(benzenesulfinyl)but-2-enoic acid (CID 15506223) is (Z)-2-(benzenesulfinyl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(benzenesulfinyl)but-2-enoic acid?
The canonical SMILES for (Z)-2-(benzenesulfinyl)but-2-enoic acid is C/C=C(/C(=O)O)S(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfinyl)but-2-enoic acid?
The InChIKey is IPDSNRRHTAGRNT-MBXJOHMKSA-N. The full InChI is InChI=1S/C10H10O3S/c1-2-9(10(11)12)14(13)8-6-4-3-5-7-8/h2-7H,1H3,(H,11,12)/b9-2-.
What are the key properties of (Z)-2-(benzenesulfinyl)but-2-enoic acid?
(Z)-2-(benzenesulfinyl)but-2-enoic acid has a molecular weight of 210.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfinyl)but-2-enoic acid is sourced from PubChem (CID 15506223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).