1-bromo-4-(3-methoxypropylsulfonyl)benzene

C10H13BrO3S — CID 22273513

IUPAC1-bromo-4-(3-methoxypropylsulfonyl)benzene
SMILESCOCCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO3S/c1-14-7-2-8-15(12,13)10-5-3-9(11)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeySFRFMJYOARYANS-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.26
Rot. Bonds5

About 1-bromo-4-(3-methoxypropylsulfonyl)benzene

1-bromo-4-(3-methoxypropylsulfonyl)benzene (PubChem CID 22273513) has the molecular formula C10H13BrO3S and a molecular weight of 293.18 g/mol. Its IUPAC name is 1-bromo-4-(3-methoxypropylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(3-methoxypropylsulfonyl)benzene
PubChem CID22273513
Molecular FormulaC10H13BrO3S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Name1-bromo-4-(3-methoxypropylsulfonyl)benzene
SMILESCOCCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO3S/c1-14-7-2-8-15(12,13)10-5-3-9(11)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeySFRFMJYOARYANS-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-4-(3-methoxypropylsulfonyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-methoxypropylsulfonyl)benzene?
The IUPAC name of 1-bromo-4-(3-methoxypropylsulfonyl)benzene (CID 22273513) is 1-bromo-4-(3-methoxypropylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-4-(3-methoxypropylsulfonyl)benzene?
The canonical SMILES for 1-bromo-4-(3-methoxypropylsulfonyl)benzene is COCCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(3-methoxypropylsulfonyl)benzene?
The InChIKey is SFRFMJYOARYANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3S/c1-14-7-2-8-15(12,13)10-5-3-9(11)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-bromo-4-(3-methoxypropylsulfonyl)benzene?
1-bromo-4-(3-methoxypropylsulfonyl)benzene has a molecular weight of 293.18 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-methoxypropylsulfonyl)benzene is sourced from PubChem (CID 22273513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).