4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol

C8H16Br2O4S — CID 54140790

IUPAC4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol
SMILESO=S(=O)(C(O)CCCBr)C(O)CCCBr
InChIInChI=1S/C8H16Br2O4S/c9-5-1-3-7(11)15(13,14)8(12)4-2-6-10/h7-8,11-12H,1-6H2
InChIKeyOAYJDVOZENTQRF-UHFFFAOYSA-N
MW368.09 g/mol
LogP1.39
Rot. Bonds8

About 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol

4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol (PubChem CID 54140790) has the molecular formula C8H16Br2O4S and a molecular weight of 368.09 g/mol. Its IUPAC name is 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol.

Molecular Properties

Compound Name4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol
PubChem CID54140790
Molecular FormulaC8H16Br2O4S
Molecular Weight368.09 g/mol
Exact Mass365.91
IUPAC Name4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol
SMILESO=S(=O)(C(O)CCCBr)C(O)CCCBr
InChIInChI=1S/C8H16Br2O4S/c9-5-1-3-7(11)15(13,14)8(12)4-2-6-10/h7-8,11-12H,1-6H2
InChIKeyOAYJDVOZENTQRF-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.09
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol?
The IUPAC name of 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol (CID 54140790) is 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol.
What is the SMILES notation for 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol?
The canonical SMILES for 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol is O=S(=O)(C(O)CCCBr)C(O)CCCBr.
What is the InChIKey of 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol?
The InChIKey is OAYJDVOZENTQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Br2O4S/c9-5-1-3-7(11)15(13,14)8(12)4-2-6-10/h7-8,11-12H,1-6H2.
What are the key properties of 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol?
4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol has a molecular weight of 368.09 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-bromo-1-hydroxybutyl)sulfonylbutan-1-ol is sourced from PubChem (CID 54140790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).