(2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid

C2H6Br2O7P2 — CID 54093847

IUPAC(2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid
SMILESO=P(O)(O)C(O)(C(Br)Br)P(=O)(O)O
InChIInChI=1S/C2H6Br2O7P2/c3-1(4)2(5,12(6,7)8)13(9,10)11/h1,5H,(H2,6,7,8)(H2,9,10,11)
InChIKeyMVSJUKBTUWYGQU-UHFFFAOYSA-N
MW363.82 g/mol
LogP0.10
Rot. Bonds3

About (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid

(2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid (PubChem CID 54093847) has the molecular formula C2H6Br2O7P2 and a molecular weight of 363.82 g/mol. Its IUPAC name is (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid.

Molecular Properties

Compound Name(2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid
PubChem CID54093847
Molecular FormulaC2H6Br2O7P2
Molecular Weight363.82 g/mol
Exact Mass361.80
IUPAC Name(2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid
SMILESO=P(O)(O)C(O)(C(Br)Br)P(=O)(O)O
InChIInChI=1S/C2H6Br2O7P2/c3-1(4)2(5,12(6,7)8)13(9,10)11/h1,5H,(H2,6,7,8)(H2,9,10,11)
InChIKeyMVSJUKBTUWYGQU-UHFFFAOYSA-N
XLogP0.10
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[dibromo(fluoro)methyl]phosphonic acid
CID 143170448
triphosphonomethylphosphonic acid
CID 23341767
(5-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid
CID 87843654
(6-amino-1-hydroxy-2-iodo-1-phosphonohexyl)phosphonic acid
CID 18788099
(2-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid
CID 174996759
arsane;phosphane;phosphoric acid
CID 175145230
(2-amino-1-hydroxy-4-imino-3-methyl-1-phosphonopentyl)phosphonic acid
CID 154186922
trisodium;hydride;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173043131
[1-hydroxy-2-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
CID 54229980
bromo(trifluoro)methane;phosphoric acid
CID 172736690
butane-2,2,3,3-tetrol;phosphoric acid
CID 172831212
[dichloro(phosphono)methyl]phosphonic acid
CID 25419

Frequently Asked Questions

What is the IUPAC name of (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid?
The IUPAC name of (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid (CID 54093847) is (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid.
What is the SMILES notation for (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid?
The canonical SMILES for (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid is O=P(O)(O)C(O)(C(Br)Br)P(=O)(O)O.
What is the InChIKey of (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid?
The InChIKey is MVSJUKBTUWYGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6Br2O7P2/c3-1(4)2(5,12(6,7)8)13(9,10)11/h1,5H,(H2,6,7,8)(H2,9,10,11).
What are the key properties of (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid?
(2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid has a molecular weight of 363.82 g/mol, XLogP of 0.10, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dibromo-1-hydroxy-1-phosphonoethyl)phosphonic acid is sourced from PubChem (CID 54093847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).