[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene

C15H23ClO2S — CID 106734484

IUPAC[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
SMILESCC(C)(C)S(=O)(=O)CCC(CCl)Cc1ccccc1
InChIInChI=1S/C15H23ClO2S/c1-15(2,3)19(17,18)10-9-14(12-16)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyBEOUNWWRJZTRQH-UHFFFAOYSA-N
MW302.87 g/mol
LogP3.69
Rot. Bonds6

About [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene

[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene (PubChem CID 106734484) has the molecular formula C15H23ClO2S and a molecular weight of 302.87 g/mol. Its IUPAC name is [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene.

Molecular Properties

Compound Name[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
PubChem CID106734484
Molecular FormulaC15H23ClO2S
Molecular Weight302.87 g/mol
Exact Mass302.11
IUPAC Name[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
SMILESCC(C)(C)S(=O)(=O)CCC(CCl)Cc1ccccc1
InChIInChI=1S/C15H23ClO2S/c1-15(2,3)19(17,18)10-9-14(12-16)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyBEOUNWWRJZTRQH-UHFFFAOYSA-N
XLogP3.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 53.69
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-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-4-fluorobenzene
CID 106734615
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
CID 106734381
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 106729730
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine
CID 106729740
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
CID 129362859
N-acetyl-N-[2-benzyl-3-(diacetylamino)propyl]acetamide
CID 10544561
N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide
CID 65030566
(1-bromo-4-tert-butylsulfonylbutyl)benzene
CID 106729114
1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene
CID 66034313
N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
CID 106730990

Frequently Asked Questions

What is the IUPAC name of [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene?
The IUPAC name of [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene (CID 106734484) is [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene.
What is the SMILES notation for [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene?
The canonical SMILES for [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene is CC(C)(C)S(=O)(=O)CCC(CCl)Cc1ccccc1.
What is the InChIKey of [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene?
The InChIKey is BEOUNWWRJZTRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2S/c1-15(2,3)19(17,18)10-9-14(12-16)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene?
[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene has a molecular weight of 302.87 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene is sourced from PubChem (CID 106734484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).