1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene

C12H17ClO3S — CID 65098386

IUPAC1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
SMILESCCS(=O)(=O)CCCOc1ccc(CCl)cc1
InChIInChI=1S/C12H17ClO3S/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyHPXILRKKEQXAQK-UHFFFAOYSA-N
MW276.78 g/mol
LogP2.63
Rot. Bonds7

About 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene

1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene (PubChem CID 65098386) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
PubChem CID65098386
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
SMILESCCS(=O)(=O)CCCOc1ccc(CCl)cc1
InChIInChI=1S/C12H17ClO3S/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyHPXILRKKEQXAQK-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726467
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine
CID 115494825
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978
1-(2-butoxyethoxy)-4-(chloromethyl)benzene
CID 29003978
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene?
The IUPAC name of 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene (CID 65098386) is 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene is CCS(=O)(=O)CCCOc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene?
The InChIKey is HPXILRKKEQXAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene?
1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene has a molecular weight of 276.78 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene is sourced from PubChem (CID 65098386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).