1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene

C13H19ClO2S — CID 93189797

IUPAC1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(S(=O)(=O)CCCCl)cc1
InChIInChI=1S/C13H19ClO2S/c1-11(2)10-12-4-6-13(7-5-12)17(15,16)9-3-8-14/h4-7,11H,3,8-10H2,1-2H3
InChIKeyJHWXFGFGJOAYAM-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.29
Rot. Bonds6

About 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene

1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene (PubChem CID 93189797) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
PubChem CID93189797
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(S(=O)(=O)CCCCl)cc1
InChIInChI=1S/C13H19ClO2S/c1-11(2)10-12-4-6-13(7-5-12)17(15,16)9-3-8-14/h4-7,11H,3,8-10H2,1-2H3
InChIKeyJHWXFGFGJOAYAM-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.29
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

1-(3-chloropropylsulfonyl)-4-propylbenzene
CID 93189173
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate
CID 139756370
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
1-chloro-4-(4-chlorobutylsulfonyl)benzene
CID 21272154
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296
N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 42913850
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide
CID 62997355
[4-(2-chloroethylsulfonyl)phenyl]methanamine
CID 19105459
3-methyl-1-(4-propylsulfonylphenyl)butan-2-ol
CID 63205185
N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide
CID 97243583

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene (CID 93189797) is 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene is CC(C)Cc1ccc(S(=O)(=O)CCCCl)cc1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene?
The InChIKey is JHWXFGFGJOAYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-11(2)10-12-4-6-13(7-5-12)17(15,16)9-3-8-14/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene?
1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene has a molecular weight of 274.81 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene is sourced from PubChem (CID 93189797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).