3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride

C12H16BrClO5S — CID 103178240

IUPAC3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
SMILESCOCCCOCCOc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H16BrClO5S/c1-17-5-2-6-18-7-8-19-12-4-3-10(9-11(12)13)20(14,15)16/h3-4,9H,2,5-8H2,1H3
InChIKeyGUFNSQJTCDPKEU-UHFFFAOYSA-N
MW387.68 g/mol
LogP2.81
Rot. Bonds9

About 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride

3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride (PubChem CID 103178240) has the molecular formula C12H16BrClO5S and a molecular weight of 387.68 g/mol. Its IUPAC name is 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
PubChem CID103178240
Molecular FormulaC12H16BrClO5S
Molecular Weight387.68 g/mol
Exact Mass385.96
IUPAC Name3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
SMILESCOCCCOCCOc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H16BrClO5S/c1-17-5-2-6-18-7-8-19-12-4-3-10(9-11(12)13)20(14,15)16/h3-4,9H,2,5-8H2,1H3
InChIKeyGUFNSQJTCDPKEU-UHFFFAOYSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.68
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
CID 103178206
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenesulfonamide
CID 103410565
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
4-[2-(3-methoxypropoxy)ethoxy]-2,3-dimethylbenzenesulfonamide
CID 103180943
1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
CID 103185215
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177914
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103176787
(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103403037

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride (CID 103178240) is 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride is COCCCOCCOc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride?
The InChIKey is GUFNSQJTCDPKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO5S/c1-17-5-2-6-18-7-8-19-12-4-3-10(9-11(12)13)20(14,15)16/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride?
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride has a molecular weight of 387.68 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 103178240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).