4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene

C9H11ClO2S — CID 153283435

IUPAC4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene
SMILESCc1cc(CCl)ccc1S(C)(=O)=O
InChIInChI=1S/C9H11ClO2S/c1-7-5-8(6-10)3-4-9(7)13(2,11)12/h3-5H,6H2,1-2H3
InChIKeyBUQXMTZXWNTUEJ-UHFFFAOYSA-N
MW218.70 g/mol
LogP2.14
Rot. Bonds2

About 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene

4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene (PubChem CID 153283435) has the molecular formula C9H11ClO2S and a molecular weight of 218.70 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene
PubChem CID153283435
Molecular FormulaC9H11ClO2S
Molecular Weight218.70 g/mol
Exact Mass218.02
IUPAC Name4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene
SMILESCc1cc(CCl)ccc1S(C)(=O)=O
InChIInChI=1S/C9H11ClO2S/c1-7-5-8(6-10)3-4-9(7)13(2,11)12/h3-5H,6H2,1-2H3
InChIKeyBUQXMTZXWNTUEJ-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.70
LogP ≤ 52.14
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-methylbenzenesulfonyl chloride
CID 83272073
2-(3-methyl-4-methylsulfonylphenyl)ethanol
CID 117305724
O-[2-(3-methyl-4-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117330881
2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394359
4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
CID 117422375
1-chloro-4-(chloromethyl)-2-methylbenzene
CID 524342
4-(chloromethyl)-2-methylaniline
CID 15510059
2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
CID 117422361
4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
2-amino-4-(chloromethyl)benzenesulfonamide
CID 163399094
4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride
CID 165465640
5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 167982072

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene?
The IUPAC name of 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene (CID 153283435) is 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene?
The canonical SMILES for 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene is Cc1cc(CCl)ccc1S(C)(=O)=O.
What is the InChIKey of 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene?
The InChIKey is BUQXMTZXWNTUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-7-5-8(6-10)3-4-9(7)13(2,11)12/h3-5H,6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene?
4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene has a molecular weight of 218.70 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene is sourced from PubChem (CID 153283435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).