bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate

C14H27Br4O6P — CID 3029990

IUPACbis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate
SMILESCCCCOP(=O)(OCC(CO)(CBr)CBr)OCC(CO)(CBr)CBr
InChIInChI=1S/C14H27Br4O6P/c1-2-3-4-22-25(21,23-11-13(5-15,6-16)9-19)24-12-14(7-17,8-18)10-20/h19-20H,2-12H2,1H3
InChIKeySFBQCGGYMDZSKP-UHFFFAOYSA-N
MW641.95 g/mol
LogP4.48
Rot. Bonds16

About bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate

bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate (PubChem CID 3029990) has the molecular formula C14H27Br4O6P and a molecular weight of 641.95 g/mol. Its IUPAC name is bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate.

Molecular Properties

Compound Namebis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate
PubChem CID3029990
Molecular FormulaC14H27Br4O6P
Molecular Weight641.95 g/mol
Exact Mass637.83
IUPAC Namebis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate
SMILESCCCCOP(=O)(OCC(CO)(CBr)CBr)OCC(CO)(CBr)CBr
InChIInChI=1S/C14H27Br4O6P/c1-2-3-4-22-25(21,23-11-13(5-15,6-16)9-19)24-12-14(7-17,8-18)10-20/h19-20H,2-12H2,1H3
InChIKeySFBQCGGYMDZSKP-UHFFFAOYSA-N
XLogP4.48
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.95
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate?
The IUPAC name of bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate (CID 3029990) is bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate.
What is the SMILES notation for bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate?
The canonical SMILES for bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate is CCCCOP(=O)(OCC(CO)(CBr)CBr)OCC(CO)(CBr)CBr.
What is the InChIKey of bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate?
The InChIKey is SFBQCGGYMDZSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Br4O6P/c1-2-3-4-22-25(21,23-11-13(5-15,6-16)9-19)24-12-14(7-17,8-18)10-20/h19-20H,2-12H2,1H3.
What are the key properties of bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate?
bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate has a molecular weight of 641.95 g/mol, XLogP of 4.48, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-bis(bromomethyl)-3-hydroxypropyl] butyl phosphate is sourced from PubChem (CID 3029990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).