2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride

C8H8Cl2O3S — CID 84708500

IUPAC2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride
SMILESCOc1cc(C)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C8H8Cl2O3S/c1-5-3-6(13-2)8(9)7(4-5)14(10,11)12/h3-4H,1-2H3
InChIKeyCTEHVFMLLAZPQY-UHFFFAOYSA-N
MW255.12 g/mol
LogP2.58
Rot. Bonds2

About 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride

2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride (PubChem CID 84708500) has the molecular formula C8H8Cl2O3S and a molecular weight of 255.12 g/mol. Its IUPAC name is 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride
PubChem CID84708500
Molecular FormulaC8H8Cl2O3S
Molecular Weight255.12 g/mol
Exact Mass253.96
IUPAC Name2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride
SMILESCOc1cc(C)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C8H8Cl2O3S/c1-5-3-6(13-2)8(9)7(4-5)14(10,11)12/h3-4H,1-2H3
InChIKeyCTEHVFMLLAZPQY-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-methoxy-5-methylbenzenesulfonyl chloride
CID 84708493
4-chloro-2-methoxybenzenesulfonyl chloride
CID 15725376
2,3,5-trimethylbenzenesulfonyl chloride
CID 87650117
2,3,5-trichloro-4-methylbenzenesulfonyl chloride
CID 13491222
1-(2-methoxy-4,6-dimethylphenyl)ethanesulfonyl chloride
CID 116866342
4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004564
2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
1-methoxy-3,5-dimethylbenzene;sulfuryl dichloride
CID 87072267
2,4-dimethoxy-5-propan-2-ylsulfonylbenzenesulfonyl chloride
CID 13179810
1,3-dimethoxy-2,5-dimethylbenzene
CID 524839
5-chloro-4-chlorosulfonyl-2-methoxybenzoyl chloride
CID 116739971
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride (CID 84708500) is 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride is COc1cc(C)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride?
The InChIKey is CTEHVFMLLAZPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3S/c1-5-3-6(13-2)8(9)7(4-5)14(10,11)12/h3-4H,1-2H3.
What are the key properties of 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride?
2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride has a molecular weight of 255.12 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 84708500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).