2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride

C15H13ClO3S — CID 10542873

IUPAC2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride
SMILESCc1cc(-c2ccccc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C15H13ClO3S/c1-10-8-13(11-6-4-3-5-7-11)14(20(2,18)19)9-12(10)15(16)17/h3-9H,1-2H3
InChIKeyHSAQYIFCYDFABN-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.44
Rot. Bonds3

About 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride

2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride (PubChem CID 10542873) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride
PubChem CID10542873
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride
SMILESCc1cc(-c2ccccc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C15H13ClO3S/c1-10-8-13(11-6-4-3-5-7-11)14(20(2,18)19)9-12(10)15(16)17/h3-9H,1-2H3
InChIKeyHSAQYIFCYDFABN-UHFFFAOYSA-N
XLogP3.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride?
The IUPAC name of 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride (CID 10542873) is 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride?
The canonical SMILES for 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride is Cc1cc(-c2ccccc2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride?
The InChIKey is HSAQYIFCYDFABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-10-8-13(11-6-4-3-5-7-11)14(20(2,18)19)9-12(10)15(16)17/h3-9H,1-2H3.
What are the key properties of 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride?
2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride has a molecular weight of 308.79 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride is sourced from PubChem (CID 10542873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).