1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene

C11H15ClO3S — CID 71879390

IUPAC1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
SMILESCc1ccc(Cl)c(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C11H15ClO3S/c1-9-4-5-10(12)11(8-9)15-6-3-7-16(2,13)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHVJYSOZBVSULPO-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.46
Rot. Bonds5

About 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene

1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene (PubChem CID 71879390) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
PubChem CID71879390
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Name1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
SMILESCc1ccc(Cl)c(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C11H15ClO3S/c1-9-4-5-10(12)11(8-9)15-6-3-7-16(2,13)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHVJYSOZBVSULPO-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-2-(2-methylsulfonylethoxy)benzene
CID 112727927
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
2-[2-(2-chloro-5-methylphenoxy)ethoxy]-5-methylaniline
CID 39399728
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
2-methoxy-4-methyl-1-(2-methylsulfonylethoxy)benzene
CID 58551430
1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine
CID 63326330
5-(2-chloro-5-methylphenoxy)-N-methylpentan-1-amine
CID 62485519
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
5-(2-chloro-5-methylphenoxy)pentanehydrazide
CID 63576775

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene (CID 71879390) is 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene is Cc1ccc(Cl)c(OCCCS(C)(=O)=O)c1.
What is the InChIKey of 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene?
The InChIKey is HVJYSOZBVSULPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-9-4-5-10(12)11(8-9)15-6-3-7-16(2,13)14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene?
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene has a molecular weight of 262.76 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 71879390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).