(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid

C11H11ClO2S — CID 89312834

IUPAC(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid
SMILESC=C/C(=C\c1cc(Cl)ccc1C)S(=O)O
InChIInChI=1S/C11H11ClO2S/c1-3-11(15(13)14)7-9-6-10(12)5-4-8(9)2/h3-7H,1H2,2H3,(H,13,14)/b11-7+
InChIKeyPBOVKIOXZOHCRO-YRNVUSSQSA-N
MW242.73 g/mol
LogP3.40
Rot. Bonds3

About (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid

(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid (PubChem CID 89312834) has the molecular formula C11H11ClO2S and a molecular weight of 242.73 g/mol. Its IUPAC name is (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid.

Molecular Properties

Compound Name(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid
PubChem CID89312834
Molecular FormulaC11H11ClO2S
Molecular Weight242.73 g/mol
Exact Mass242.02
IUPAC Name(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid
SMILESC=C/C(=C\c1cc(Cl)ccc1C)S(=O)O
InChIInChI=1S/C11H11ClO2S/c1-3-11(15(13)14)7-9-6-10(12)5-4-8(9)2/h3-7H,1H2,2H3,(H,13,14)/b11-7+
InChIKeyPBOVKIOXZOHCRO-YRNVUSSQSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid?
The IUPAC name of (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid (CID 89312834) is (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid.
What is the SMILES notation for (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid?
The canonical SMILES for (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid is C=C/C(=C\c1cc(Cl)ccc1C)S(=O)O.
What is the InChIKey of (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid?
The InChIKey is PBOVKIOXZOHCRO-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H11ClO2S/c1-3-11(15(13)14)7-9-6-10(12)5-4-8(9)2/h3-7H,1H2,2H3,(H,13,14)/b11-7+.
What are the key properties of (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid?
(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid has a molecular weight of 242.73 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid is sourced from PubChem (CID 89312834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).