1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene

C11H14Cl2O2S — CID 104522148

IUPAC1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene
SMILESCC(C(Cl)Cc1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C11H14Cl2O2S/c1-8(16(2,14)15)11(13)7-9-4-3-5-10(12)6-9/h3-6,8,11H,7H2,1-2H3
InChIKeyMJUBJNZOLOJVPI-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.92
Rot. Bonds4

About 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene

1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene (PubChem CID 104522148) has the molecular formula C11H14Cl2O2S and a molecular weight of 281.20 g/mol. Its IUPAC name is 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene
PubChem CID104522148
Molecular FormulaC11H14Cl2O2S
Molecular Weight281.20 g/mol
Exact Mass280.01
IUPAC Name1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene
SMILESCC(C(Cl)Cc1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C11H14Cl2O2S/c1-8(16(2,14)15)11(13)7-9-4-3-5-10(12)6-9/h3-6,8,11H,7H2,1-2H3
InChIKeyMJUBJNZOLOJVPI-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.92
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-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene?
The IUPAC name of 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene (CID 104522148) is 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene.
What is the SMILES notation for 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene?
The canonical SMILES for 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene is CC(C(Cl)Cc1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene?
The InChIKey is MJUBJNZOLOJVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O2S/c1-8(16(2,14)15)11(13)7-9-4-3-5-10(12)6-9/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene?
1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene has a molecular weight of 281.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene is sourced from PubChem (CID 104522148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).