3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride

C16H15ClO3S — CID 58392608

IUPAC3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
SMILESCc1ccc(-c2ccc(S(=O)(=O)CCC(=O)Cl)cc2)cc1
InChIInChI=1S/C16H15ClO3S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)21(19,20)11-10-16(17)18/h2-9H,10-11H2,1H3
InChIKeyUICFJSSCQKUPRM-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.59
Rot. Bonds5

About 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride

3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride (PubChem CID 58392608) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
PubChem CID58392608
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
SMILESCc1ccc(-c2ccc(S(=O)(=O)CCC(=O)Cl)cc2)cc1
InChIInChI=1S/C16H15ClO3S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)21(19,20)11-10-16(17)18/h2-9H,10-11H2,1H3
InChIKeyUICFJSSCQKUPRM-UHFFFAOYSA-N
XLogP3.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate
CID 2192650
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride?
The IUPAC name of 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride (CID 58392608) is 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride.
What is the SMILES notation for 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride?
The canonical SMILES for 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride is Cc1ccc(-c2ccc(S(=O)(=O)CCC(=O)Cl)cc2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride?
The InChIKey is UICFJSSCQKUPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)21(19,20)11-10-16(17)18/h2-9H,10-11H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride?
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride has a molecular weight of 322.81 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride is sourced from PubChem (CID 58392608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).