[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate

C8H16Br2ClO4P — CID 57168636

IUPAC[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)(CCCBr)CCCBr
InChIInChI=1S/C8H16Br2ClO4P/c9-5-1-3-8(11,4-2-6-10)7-15-16(12,13)14/h1-7H2,(H2,12,13,14)
InChIKeyCVPAHRJELRJUFI-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.42
Rot. Bonds9

About [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate

[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate (PubChem CID 57168636) has the molecular formula C8H16Br2ClO4P and a molecular weight of 402.45 g/mol. Its IUPAC name is [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate
PubChem CID57168636
Molecular FormulaC8H16Br2ClO4P
Molecular Weight402.45 g/mol
Exact Mass399.88
IUPAC Name[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)(CCCBr)CCCBr
InChIInChI=1S/C8H16Br2ClO4P/c9-5-1-3-8(11,4-2-6-10)7-15-16(12,13)14/h1-7H2,(H2,12,13,14)
InChIKeyCVPAHRJELRJUFI-UHFFFAOYSA-N
XLogP3.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
Sodium triclofos; Trichlofos sodium; Trichloryl; Tricloryl; Triclos
CID 71651207
azane;3-bromopropyl dihydrogen phosphate
CID 174914658
30-bromotriacontyl dihydrogen phosphate
CID 87684880
CID 171989817
CID 171989817
pyridine;2,2,2-trichloroethyl dihydrogen phosphate
CID 21435934
1,7-dibromo-4,4-dichloroheptane
CID 154156689
(2,2,14,14-tetramethyl-8-oxo-15-phosphonooxypentadecyl) hydrogen phosphate
CID 59125127
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2-phosphonooxyethane-1,1,1-tricarboxylic acid
CID 87407138
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate?
The IUPAC name of [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate (CID 57168636) is [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate.
What is the SMILES notation for [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate?
The canonical SMILES for [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate is O=P(O)(O)OCC(Cl)(CCCBr)CCCBr.
What is the InChIKey of [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate?
The InChIKey is CVPAHRJELRJUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Br2ClO4P/c9-5-1-3-8(11,4-2-6-10)7-15-16(12,13)14/h1-7H2,(H2,12,13,14).
What are the key properties of [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate?
[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate has a molecular weight of 402.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate is sourced from PubChem (CID 57168636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).