[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate

C12H22Br4ClO4P — CID 54543567

IUPAC[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CCCCCCl)(CC(Br)CBr)CC(Br)CBr
InChIInChI=1S/C12H22Br4ClO4P/c13-8-10(15)6-12(7-11(16)9-14,21-22(18,19)20)4-2-1-3-5-17/h10-11H,1-9H2,(H2,18,19,20)
InChIKeyZEYTWHDJBRTGJA-UHFFFAOYSA-N
MW616.35 g/mol
LogP5.73
Rot. Bonds13

About [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate

[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate (PubChem CID 54543567) has the molecular formula C12H22Br4ClO4P and a molecular weight of 616.35 g/mol. Its IUPAC name is [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate
PubChem CID54543567
Molecular FormulaC12H22Br4ClO4P
Molecular Weight616.35 g/mol
Exact Mass611.77
IUPAC Name[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CCCCCCl)(CC(Br)CBr)CC(Br)CBr
InChIInChI=1S/C12H22Br4ClO4P/c13-8-10(15)6-12(7-11(16)9-14,21-22(18,19)20)4-2-1-3-5-17/h10-11H,1-9H2,(H2,18,19,20)
InChIKeyZEYTWHDJBRTGJA-UHFFFAOYSA-N
XLogP5.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.35
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

[5,6-dibromo-1-chloro-2,3-bis(chloromethyl)-3-(2,3-dibromopropyl)hexan-2-yl] dihydrogen phosphate
CID 88828759
[(2R,5S)-5,6-dibromo-2,3-dichloro-3-[(2S)-2,3-dibromopropyl]hexyl] dihydrogen phosphate
CID 129370864
(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
CID 18366357
13-chlorotridecyl dihydrogen phosphate
CID 87684789
25-chloropentacosyl dihydrogen phosphate
CID 87683690
[1-bromo-2-(bromomethyl)-5-hydroxyhexan-2-yl] dihydrogen phosphate
CID 88747046
2,3-dibromopropoxy(2,3-dibromopropyl)phosphinic acid
CID 88814489
1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate
CID 88760265
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
CID 22718858
[5,6,8-tribromo-1,2-dichloro-4-(2,3-dichloropropyl)octan-4-yl] dihydrogen phosphate
CID 19888764
7-chloroheptane-1,1,1-triol
CID 118276020
8-chloro-2,2-dimethyloctanoic acid
CID 88681870

Frequently Asked Questions

What is the IUPAC name of [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate?
The IUPAC name of [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate (CID 54543567) is [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate?
The canonical SMILES for [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate is O=P(O)(O)OC(CCCCCCl)(CC(Br)CBr)CC(Br)CBr.
What is the InChIKey of [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate?
The InChIKey is ZEYTWHDJBRTGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Br4ClO4P/c13-8-10(15)6-12(7-11(16)9-14,21-22(18,19)20)4-2-1-3-5-17/h10-11H,1-9H2,(H2,18,19,20).
What are the key properties of [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate?
[1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate has a molecular weight of 616.35 g/mol, XLogP of 5.73, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dibromo-9-chloro-4-(2,3-dibromopropyl)nonan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 54543567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).