1-(1-chloroethylsulfonyl)-4-methylbenzene

C9H11ClO2S — CID 11160299

IUPAC1-(1-chloroethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(C)Cl)cc1
InChIInChI=1S/C9H11ClO2S/c1-7-3-5-9(6-4-7)13(11,12)8(2)10/h3-6,8H,1-2H3
InChIKeyWRCVOIFUMLKYCI-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.35
Rot. Bonds2

About 1-(1-chloroethylsulfonyl)-4-methylbenzene

1-(1-chloroethylsulfonyl)-4-methylbenzene (PubChem CID 11160299) has the molecular formula C9H11ClO2S and a molecular weight of 218.71 g/mol. Its IUPAC name is 1-(1-chloroethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-chloroethylsulfonyl)-4-methylbenzene
PubChem CID11160299
Molecular FormulaC9H11ClO2S
Molecular Weight218.71 g/mol
Exact Mass218.02
IUPAC Name1-(1-chloroethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(C)Cl)cc1
InChIInChI=1S/C9H11ClO2S/c1-7-3-5-9(6-4-7)13(11,12)8(2)10/h3-6,8H,1-2H3
InChIKeyWRCVOIFUMLKYCI-UHFFFAOYSA-N
XLogP2.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(1-chloroethylsulfonyl)-4-methylbenzene (CID 11160299) is 1-(1-chloroethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-chloroethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(1-chloroethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)C(C)Cl)cc1.
What is the InChIKey of 1-(1-chloroethylsulfonyl)-4-methylbenzene?
The InChIKey is WRCVOIFUMLKYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-7-3-5-9(6-4-7)13(11,12)8(2)10/h3-6,8H,1-2H3.
What are the key properties of 1-(1-chloroethylsulfonyl)-4-methylbenzene?
1-(1-chloroethylsulfonyl)-4-methylbenzene has a molecular weight of 218.71 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 11160299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).