2-methoxy-3-methylbenzenesulfonyl chloride

C8H9ClO3S — CID 22000404

IUPAC2-methoxy-3-methylbenzenesulfonyl chloride
SMILESCOc1c(C)cccc1S(=O)(=O)Cl
InChIInChI=1S/C8H9ClO3S/c1-6-4-3-5-7(8(6)12-2)13(9,10)11/h3-5H,1-2H3
InChIKeyPBOWEPIARFALSS-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.93
Rot. Bonds2

About 2-methoxy-3-methylbenzenesulfonyl chloride

2-methoxy-3-methylbenzenesulfonyl chloride (PubChem CID 22000404) has the molecular formula C8H9ClO3S and a molecular weight of 220.68 g/mol. Its IUPAC name is 2-methoxy-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-methoxy-3-methylbenzenesulfonyl chloride
PubChem CID22000404
Molecular FormulaC8H9ClO3S
Molecular Weight220.68 g/mol
Exact Mass220.00
IUPAC Name2-methoxy-3-methylbenzenesulfonyl chloride
SMILESCOc1c(C)cccc1S(=O)(=O)Cl
InChIInChI=1S/C8H9ClO3S/c1-6-4-3-5-7(8(6)12-2)13(9,10)11/h3-5H,1-2H3
InChIKeyPBOWEPIARFALSS-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methylbenzenesulfonyl chloride?
The IUPAC name of 2-methoxy-3-methylbenzenesulfonyl chloride (CID 22000404) is 2-methoxy-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-methoxy-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-methoxy-3-methylbenzenesulfonyl chloride is COc1c(C)cccc1S(=O)(=O)Cl.
What is the InChIKey of 2-methoxy-3-methylbenzenesulfonyl chloride?
The InChIKey is PBOWEPIARFALSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3S/c1-6-4-3-5-7(8(6)12-2)13(9,10)11/h3-5H,1-2H3.
What are the key properties of 2-methoxy-3-methylbenzenesulfonyl chloride?
2-methoxy-3-methylbenzenesulfonyl chloride has a molecular weight of 220.68 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 22000404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).