3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride

C12H13ClO5S2 — CID 19688177

IUPAC3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride
SMILESCS(=O)(=O)C/C=C/c1ccc(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C12H13ClO5S2/c1-19(15,16)7-3-4-9-5-6-10(12(13)14)8-11(9)20(2,17)18/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyQXZLOAPHXALFMW-ONEGZZNKSA-N
MW336.82 g/mol
LogP1.53
Rot. Bonds5

About 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride

3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride (PubChem CID 19688177) has the molecular formula C12H13ClO5S2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride.

Molecular Properties

Compound Name3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride
PubChem CID19688177
Molecular FormulaC12H13ClO5S2
Molecular Weight336.82 g/mol
Exact Mass335.99
IUPAC Name3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride
SMILESCS(=O)(=O)C/C=C/c1ccc(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C12H13ClO5S2/c1-19(15,16)7-3-4-9-5-6-10(12(13)14)8-11(9)20(2,17)18/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyQXZLOAPHXALFMW-ONEGZZNKSA-N
XLogP1.53
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride?
The IUPAC name of 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride (CID 19688177) is 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride.
What is the SMILES notation for 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride?
The canonical SMILES for 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride is CS(=O)(=O)C/C=C/c1ccc(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride?
The InChIKey is QXZLOAPHXALFMW-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13ClO5S2/c1-19(15,16)7-3-4-9-5-6-10(12(13)14)8-11(9)20(2,17)18/h3-6,8H,7H2,1-2H3/b4-3+.
What are the key properties of 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride?
3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride has a molecular weight of 336.82 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-[(E)-3-methylsulfonylprop-1-enyl]benzoyl chloride is sourced from PubChem (CID 19688177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).