4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride

C9H10Cl2O3S — CID 84712407

IUPAC4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride
SMILESCOc1c(C)c(Cl)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H10Cl2O3S/c1-5-4-7(10)6(2)8(14-3)9(5)15(11,12)13/h4H,1-3H3
InChIKeyPJJDPTVCBHLOIX-UHFFFAOYSA-N
MW269.15 g/mol
LogP2.89
Rot. Bonds2

About 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride

4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride (PubChem CID 84712407) has the molecular formula C9H10Cl2O3S and a molecular weight of 269.15 g/mol. Its IUPAC name is 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride
PubChem CID84712407
Molecular FormulaC9H10Cl2O3S
Molecular Weight269.15 g/mol
Exact Mass267.97
IUPAC Name4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride
SMILESCOc1c(C)c(Cl)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H10Cl2O3S/c1-5-4-7(10)6(2)8(14-3)9(5)15(11,12)13/h4H,1-3H3
InChIKeyPJJDPTVCBHLOIX-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride (CID 84712407) is 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride is COc1c(C)c(Cl)cc(C)c1S(=O)(=O)Cl.
What is the InChIKey of 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride?
The InChIKey is PJJDPTVCBHLOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O3S/c1-5-4-7(10)6(2)8(14-3)9(5)15(11,12)13/h4H,1-3H3.
What are the key properties of 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride?
4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride has a molecular weight of 269.15 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-3,6-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 84712407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).