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

C16H24Cl2O2S — CID 106734859

IUPAC1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene
SMILESCc1ccc(C(CCl)(CCl)CCS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H24Cl2O2S/c1-13-5-7-14(8-6-13)16(11-17,12-18)9-10-21(19,20)15(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyXMZWIIBQJFDFSK-UHFFFAOYSA-N
MW351.34 g/mol
LogP4.31
Rot. Bonds6

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

1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene (PubChem CID 106734859) has the molecular formula C16H24Cl2O2S and a molecular weight of 351.34 g/mol. Its IUPAC name is 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene
PubChem CID106734859
Molecular FormulaC16H24Cl2O2S
Molecular Weight351.34 g/mol
Exact Mass350.09
IUPAC Name1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene
SMILESCc1ccc(C(CCl)(CCl)CCS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H24Cl2O2S/c1-13-5-7-14(8-6-13)16(11-17,12-18)9-10-21(19,20)15(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyXMZWIIBQJFDFSK-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.31
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

Benzyl 4-chlorobutyl sulfone
CID 284426
1-(Chloromethyl)-4-(methanesulfonylmethyl)benzene
CID 59350817
1-(Chloromethyl)-3-(methanesulfonylmethyl)benzene
CID 83519362
3-Benzylsulfonylpropyl chloride
CID 282170
1-(Chloromethyl)-4-[(n-octylsulfinyl)methyl]benzene
CID 10614206
Benzene, [1-chloro-2-(methylsulfonyl)ethyl]-
CID 586672
[(1R)-1-chloro-2-methylsulfonylpropyl]benzene
CID 13763625
[(1S)-1-chloro-2-methylsulfonylpropyl]benzene
CID 13763626
p-(Octylthiomethyl)benzyl chloride
CID 10613099
1-Tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene
CID 141313651
1-Chloro-1,2,4,5-tetrahydro-3-benzothiepine 3,3-dioxide
CID 220256
1-Tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
CID 118633944

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene (CID 106734859) is 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene is Cc1ccc(C(CCl)(CCl)CCS(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene?
The InChIKey is XMZWIIBQJFDFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2O2S/c1-13-5-7-14(8-6-13)16(11-17,12-18)9-10-21(19,20)15(2,3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of 1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene?
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene has a molecular weight of 351.34 g/mol, XLogP of 4.31, 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]-4-methylbenzene is sourced from PubChem (CID 106734859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).