4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride

C10H13ClO3S — CID 562787

IUPAC4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride
SMILESCOc1cc(C)c(S(=O)(=O)Cl)c(C)c1C
InChIInChI=1S/C10H13ClO3S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3
InChIKeyDWLYVEYCCPEHLX-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.55
Rot. Bonds2

About 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride

4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride (PubChem CID 562787) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride
PubChem CID562787
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride
SMILESCOc1cc(C)c(S(=O)(=O)Cl)c(C)c1C
InChIInChI=1S/C10H13ClO3S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3
InChIKeyDWLYVEYCCPEHLX-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride?
The IUPAC name of 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride (CID 562787) is 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride is COc1cc(C)c(S(=O)(=O)Cl)c(C)c1C.
What is the InChIKey of 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride?
The InChIKey is DWLYVEYCCPEHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3.
What are the key properties of 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride?
4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride has a molecular weight of 248.73 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride is sourced from PubChem (CID 562787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).