2-methoxy-4,5-dimethylbenzenesulfonyl chloride

C9H11ClO3S — CID 16641357

IUPAC2-methoxy-4,5-dimethylbenzenesulfonyl chloride
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClO3S/c1-6-4-8(13-3)9(5-7(6)2)14(10,11)12/h4-5H,1-3H3
InChIKeyFQEJULWDCYVGCA-UHFFFAOYSA-N
MW234.70 g/mol
LogP2.24
Rot. Bonds2

About 2-methoxy-4,5-dimethylbenzenesulfonyl chloride

2-methoxy-4,5-dimethylbenzenesulfonyl chloride (PubChem CID 16641357) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is 2-methoxy-4,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-4,5-dimethylbenzenesulfonyl chloride
PubChem CID16641357
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Name2-methoxy-4,5-dimethylbenzenesulfonyl chloride
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClO3S/c1-6-4-8(13-3)9(5-7(6)2)14(10,11)12/h4-5H,1-3H3
InChIKeyFQEJULWDCYVGCA-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 2-methoxy-4,5-dimethylbenzenesulfonyl chloride (CID 16641357) is 2-methoxy-4,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-4,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-4,5-dimethylbenzenesulfonyl chloride is COc1cc(C)c(C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methoxy-4,5-dimethylbenzenesulfonyl chloride?
The InChIKey is FQEJULWDCYVGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c1-6-4-8(13-3)9(5-7(6)2)14(10,11)12/h4-5H,1-3H3.
What are the key properties of 2-methoxy-4,5-dimethylbenzenesulfonyl chloride?
2-methoxy-4,5-dimethylbenzenesulfonyl chloride has a molecular weight of 234.70 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 16641357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).