1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene

C15H23ClO2S — CID 106734538

IUPAC1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)CCS(=O)(=O)C(C)C
InChIInChI=1S/C15H23ClO2S/c1-12(2)19(17,18)9-8-14(11-16)10-15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3
InChIKeyIOOHQXNOKVJAOX-UHFFFAOYSA-N
MW302.87 g/mol
LogP3.61
Rot. Bonds7

About 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene

1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene (PubChem CID 106734538) has the molecular formula C15H23ClO2S and a molecular weight of 302.87 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene
PubChem CID106734538
Molecular FormulaC15H23ClO2S
Molecular Weight302.87 g/mol
Exact Mass302.11
IUPAC Name1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)CCS(=O)(=O)C(C)C
InChIInChI=1S/C15H23ClO2S/c1-12(2)19(17,18)9-8-14(11-16)10-15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3
InChIKeyIOOHQXNOKVJAOX-UHFFFAOYSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 53.61
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

2-[(2-chlorophenyl)methyl]-N-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729759
1-chloro-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049897
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
CID 66048153
1-[2-(chloromethyl)-3-methylbutyl]-2-methylbenzene
CID 66036572
1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine
CID 75426221
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 65096858
1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene
CID 66048378
(2R)-2-methyl-3-(2-methylphenyl)propanoyl chloride
CID 42328007
1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
CID 106734545
3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]thiophene
CID 66049250

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene (CID 106734538) is 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene is Cc1ccccc1CC(CCl)CCS(=O)(=O)C(C)C.
What is the InChIKey of 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene?
The InChIKey is IOOHQXNOKVJAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2S/c1-12(2)19(17,18)9-8-14(11-16)10-15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene?
1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene has a molecular weight of 302.87 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene is sourced from PubChem (CID 106734538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).