3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride

C15H11Cl3O4S — CID 160723063

IUPAC3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3S.C7H4Cl2O/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;8-6-3-1-2-5(4-6)7(9)10/h2-5H,1H3;1-4H
InChIKeyRTIUUTJWHGDPCI-UHFFFAOYSA-N
MW393.68 g/mol
LogP4.19
Rot. Bonds3

About 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride

3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride (PubChem CID 160723063) has the molecular formula C15H11Cl3O4S and a molecular weight of 393.68 g/mol. Its IUPAC name is 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride
PubChem CID160723063
Molecular FormulaC15H11Cl3O4S
Molecular Weight393.68 g/mol
Exact Mass391.94
IUPAC Name3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3S.C7H4Cl2O/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;8-6-3-1-2-5(4-6)7(9)10/h2-5H,1H3;1-4H
InChIKeyRTIUUTJWHGDPCI-UHFFFAOYSA-N
XLogP4.19
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.68
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]furan
CID 69168077
(3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 15383981
N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide
CID 86927045
3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride
CID 158459582
4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride
CID 160876717
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
(3-methylphenyl)-(4-methylsulfonylphenyl)methanone
CID 21262973
2-(3-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962432
3-chlorobenzoyl chloride;N,3-dimethylbenzamide
CID 159987472
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607
2-bromo-2-chloro-1-(3-chlorophenyl)-2-methylsulfonylethanone
CID 102549666

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride?
The IUPAC name of 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride (CID 160723063) is 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride?
The canonical SMILES for 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride is CS(=O)(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride?
The InChIKey is RTIUUTJWHGDPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S.C7H4Cl2O/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;8-6-3-1-2-5(4-6)7(9)10/h2-5H,1H3;1-4H.
What are the key properties of 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride?
3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride has a molecular weight of 393.68 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 160723063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).