3-ethoxypropyl 4-bromobenzenesulfonate

C11H15BrO4S — CID 22707946

IUPAC3-ethoxypropyl 4-bromobenzenesulfonate
SMILESCCOCCCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrO4S/c1-2-15-8-3-9-16-17(13,14)11-6-4-10(12)5-7-11/h4-7H,2-3,8-9H2,1H3
InChIKeyLEVHDDRBWJCYJD-UHFFFAOYSA-N
MW323.21 g/mol
LogP2.58
Rot. Bonds7

About 3-ethoxypropyl 4-bromobenzenesulfonate

3-ethoxypropyl 4-bromobenzenesulfonate (PubChem CID 22707946) has the molecular formula C11H15BrO4S and a molecular weight of 323.21 g/mol. Its IUPAC name is 3-ethoxypropyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name3-ethoxypropyl 4-bromobenzenesulfonate
PubChem CID22707946
Molecular FormulaC11H15BrO4S
Molecular Weight323.21 g/mol
Exact Mass321.99
IUPAC Name3-ethoxypropyl 4-bromobenzenesulfonate
SMILESCCOCCCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrO4S/c1-2-15-8-3-9-16-17(13,14)11-6-4-10(12)5-7-11/h4-7H,2-3,8-9H2,1H3
InChIKeyLEVHDDRBWJCYJD-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
hexyl 4-bromobenzenesulfonate
CID 121007166
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158546099
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
4-propoxybutyl benzenesulfonate
CID 139894268
3-methoxypropyl 4-ethylbenzenesulfonate
CID 139894241
2-phenoxyethyl 4-bromobenzenesulfonate
CID 139894259
butyl benzenesulfonate;ethyl benzenesulfonate
CID 22372625
butyl 4-tert-butylbenzenesulfonate
CID 22436743
2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 23516613

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 4-bromobenzenesulfonate?
The IUPAC name of 3-ethoxypropyl 4-bromobenzenesulfonate (CID 22707946) is 3-ethoxypropyl 4-bromobenzenesulfonate.
What is the SMILES notation for 3-ethoxypropyl 4-bromobenzenesulfonate?
The canonical SMILES for 3-ethoxypropyl 4-bromobenzenesulfonate is CCOCCCOS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-ethoxypropyl 4-bromobenzenesulfonate?
The InChIKey is LEVHDDRBWJCYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4S/c1-2-15-8-3-9-16-17(13,14)11-6-4-10(12)5-7-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 3-ethoxypropyl 4-bromobenzenesulfonate?
3-ethoxypropyl 4-bromobenzenesulfonate has a molecular weight of 323.21 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 4-bromobenzenesulfonate is sourced from PubChem (CID 22707946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).