1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene

C15H21Cl3O2S — CID 106734877

IUPAC1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
SMILESCC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C15H21Cl3O2S/c1-14(2,3)21(19,20)9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
InChIKeyWKUAOMGRDVIQIK-UHFFFAOYSA-N
MW371.76 g/mol
LogP4.66
Rot. Bonds6

About 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene

1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene (PubChem CID 106734877) has the molecular formula C15H21Cl3O2S and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
PubChem CID106734877
Molecular FormulaC15H21Cl3O2S
Molecular Weight371.76 g/mol
Exact Mass370.03
IUPAC Name1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
SMILESCC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C15H21Cl3O2S/c1-14(2,3)21(19,20)9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
InChIKeyWKUAOMGRDVIQIK-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 54.66
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

Sulfone, p-chlorobenzyl 2-chloroethyl
CID 99233
2-(2-chlorophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9948494
2-(2-Chlorophenyl)ethane-1-sulfonyl chloride
CID 2757778
1,3-Dichloro-2-(methylsulfonylmethyl)benzene
CID 2804072
o-Chlorobenzyl methyl sulfoxide
CID 168109
Benzene, [1-chloro-2-(methylsulfonyl)ethyl]-
CID 586672
[(1R)-1-chloro-2-methylsulfonylpropyl]benzene
CID 13763625
[(1S)-1-chloro-2-methylsulfonylpropyl]benzene
CID 13763626
Bis(2-chlorobenzyl) sulfone
CID 5122065
1-Chloro-4-[3-(2-methylsulfonylethylsulfinyl)propyl]benzene
CID 75382391
Benzene, 1,1'-((methylsulfonyl)methylene)bis(4-chloro-
CID 101397
o-Chlorobenzyl methyl sulfone
CID 17908531

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene?
The IUPAC name of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene (CID 106734877) is 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene.
What is the SMILES notation for 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene?
The canonical SMILES for 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene is CC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccccc1Cl.
What is the InChIKey of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene?
The InChIKey is WKUAOMGRDVIQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3O2S/c1-14(2,3)21(19,20)9-8-15(10-16,11-17)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene?
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene has a molecular weight of 371.76 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene is sourced from PubChem (CID 106734877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).