4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride

C10H10BrClO3S — CID 18937386

IUPAC4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride
SMILESCc1c(C(=O)Cl)cc(S(C)(=O)=O)c(Br)c1C
InChIInChI=1S/C10H10BrClO3S/c1-5-6(2)9(11)8(16(3,14)15)4-7(5)10(12)13/h4H,1-3H3
InChIKeyYVUNTSGSTYHWEH-UHFFFAOYSA-N
MW325.61 g/mol
LogP2.85
Rot. Bonds2

About 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride

4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride (PubChem CID 18937386) has the molecular formula C10H10BrClO3S and a molecular weight of 325.61 g/mol. Its IUPAC name is 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride
PubChem CID18937386
Molecular FormulaC10H10BrClO3S
Molecular Weight325.61 g/mol
Exact Mass323.92
IUPAC Name4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride
SMILESCc1c(C(=O)Cl)cc(S(C)(=O)=O)c(Br)c1C
InChIInChI=1S/C10H10BrClO3S/c1-5-6(2)9(11)8(16(3,14)15)4-7(5)10(12)13/h4H,1-3H3
InChIKeyYVUNTSGSTYHWEH-UHFFFAOYSA-N
XLogP2.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.61
LogP ≤ 52.85
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 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride (CID 18937386) is 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride is Cc1c(C(=O)Cl)cc(S(C)(=O)=O)c(Br)c1C.
What is the InChIKey of 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is YVUNTSGSTYHWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO3S/c1-5-6(2)9(11)8(16(3,14)15)4-7(5)10(12)13/h4H,1-3H3.
What are the key properties of 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride?
4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 325.61 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dimethyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18937386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).