4-(chloromethyl)-2-methylbenzenesulfonyl chloride

C8H8Cl2O2S — CID 83272073

IUPAC4-(chloromethyl)-2-methylbenzenesulfonyl chloride
SMILESCc1cc(CCl)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H8Cl2O2S/c1-6-4-7(5-9)2-3-8(6)13(10,11)12/h2-4H,5H2,1H3
InChIKeyYPNXJUPAKMMVAD-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.66
Rot. Bonds2

About 4-(chloromethyl)-2-methylbenzenesulfonyl chloride

4-(chloromethyl)-2-methylbenzenesulfonyl chloride (PubChem CID 83272073) has the molecular formula C8H8Cl2O2S and a molecular weight of 239.12 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(chloromethyl)-2-methylbenzenesulfonyl chloride
PubChem CID83272073
Molecular FormulaC8H8Cl2O2S
Molecular Weight239.12 g/mol
Exact Mass237.96
IUPAC Name4-(chloromethyl)-2-methylbenzenesulfonyl chloride
SMILESCc1cc(CCl)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H8Cl2O2S/c1-6-4-7(5-9)2-3-8(6)13(10,11)12/h2-4H,5H2,1H3
InChIKeyYPNXJUPAKMMVAD-UHFFFAOYSA-N
XLogP2.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene
CID 153283435
4-(4-chlorosulfonyl-3-methylphenyl)-2-methylbenzenesulfonyl chloride
CID 23452824
1-chloro-4-(chloromethyl)-2-methylbenzene
CID 524342
4-acetyl-2-methylbenzenesulfonyl chloride
CID 146613857
4-(chloromethyl)-2-methylaniline
CID 15510059
4-carbamoyl-2-methylbenzenesulfonyl chloride
CID 15922007
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
2-amino-4-(chloromethyl)benzenesulfonamide
CID 163399094
4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride
CID 165465640
4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride
CID 81106046
4-(4-chloro-3,5-dimethylphenoxy)-2-methylbenzenesulfonyl chloride
CID 43436519

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-(chloromethyl)-2-methylbenzenesulfonyl chloride (CID 83272073) is 4-(chloromethyl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(chloromethyl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-(chloromethyl)-2-methylbenzenesulfonyl chloride is Cc1cc(CCl)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-(chloromethyl)-2-methylbenzenesulfonyl chloride?
The InChIKey is YPNXJUPAKMMVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2S/c1-6-4-7(5-9)2-3-8(6)13(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-2-methylbenzenesulfonyl chloride?
4-(chloromethyl)-2-methylbenzenesulfonyl chloride has a molecular weight of 239.12 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 83272073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).