3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride

C10H12BrClO4S — CID 167310498

IUPAC3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride
SMILESCOCCCOc1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H12BrClO4S/c1-15-3-2-4-16-9-5-8(11)6-10(7-9)17(12,13)14/h5-7H,2-4H2,1H3
InChIKeyAILMTFWLJQMDSX-UHFFFAOYSA-N
MW343.63 g/mol
LogP2.79
Rot. Bonds6

About 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride

3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride (PubChem CID 167310498) has the molecular formula C10H12BrClO4S and a molecular weight of 343.63 g/mol. Its IUPAC name is 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride
PubChem CID167310498
Molecular FormulaC10H12BrClO4S
Molecular Weight343.63 g/mol
Exact Mass341.93
IUPAC Name3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride
SMILESCOCCCOc1cc(Br)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H12BrClO4S/c1-15-3-2-4-16-9-5-8(11)6-10(7-9)17(12,13)14/h5-7H,2-4H2,1H3
InChIKeyAILMTFWLJQMDSX-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
CID 103178240
3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium
CID 146173694
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961
3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
CID 65176689
3-bromo-5-(2-methoxyethoxy)aniline
CID 103588174
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
CID 103178206
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100667
1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene
CID 59330896
4-(3-methoxypropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 60925970

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride (CID 167310498) is 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride is COCCCOc1cc(Br)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride?
The InChIKey is AILMTFWLJQMDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO4S/c1-15-3-2-4-16-9-5-8(11)6-10(7-9)17(12,13)14/h5-7H,2-4H2,1H3.
What are the key properties of 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride?
3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride has a molecular weight of 343.63 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methoxypropoxy)benzenesulfonyl chloride is sourced from PubChem (CID 167310498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).