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

C11H15BrO3S — CID 81301844

IUPAC1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
SMILESCc1cc(OCCCS(C)(=O)=O)ccc1Br
InChIInChI=1S/C11H15BrO3S/c1-9-8-10(4-5-11(9)12)15-6-3-7-16(2,13)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyUCDNJHVANQRXEN-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.57
Rot. Bonds5

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

1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene (PubChem CID 81301844) has the molecular formula C11H15BrO3S and a molecular weight of 307.21 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
PubChem CID81301844
Molecular FormulaC11H15BrO3S
Molecular Weight307.21 g/mol
Exact Mass305.99
IUPAC Name1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
SMILESCc1cc(OCCCS(C)(=O)=O)ccc1Br
InChIInChI=1S/C11H15BrO3S/c1-9-8-10(4-5-11(9)12)15-6-3-7-16(2,13)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyUCDNJHVANQRXEN-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.57
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

2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
4-(4-bromo-3-methylphenoxy)butane-1-thiol
CID 83134310
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
CID 83140998
4-[3-(4-bromo-3-methylphenoxy)propyl]piperidine
CID 170313042
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene (CID 81301844) is 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene is Cc1cc(OCCCS(C)(=O)=O)ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene?
The InChIKey is UCDNJHVANQRXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3S/c1-9-8-10(4-5-11(9)12)15-6-3-7-16(2,13)14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene?
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene has a molecular weight of 307.21 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 81301844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).