(2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate

C12H18O8P2 — CID 54597260

IUPAC(2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccc(C2CCCCC2)c(OP(=O)(O)O)c1
InChIInChI=1S/C12H18O8P2/c13-21(14,15)19-10-6-7-11(9-4-2-1-3-5-9)12(8-10)20-22(16,17)18/h6-9H,1-5H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyJHNLEMHWCRGMMA-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.68
Rot. Bonds5

About (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate

(2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate (PubChem CID 54597260) has the molecular formula C12H18O8P2 and a molecular weight of 352.22 g/mol. Its IUPAC name is (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate
PubChem CID54597260
Molecular FormulaC12H18O8P2
Molecular Weight352.22 g/mol
Exact Mass352.05
IUPAC Name(2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccc(C2CCCCC2)c(OP(=O)(O)O)c1
InChIInChI=1S/C12H18O8P2/c13-21(14,15)19-10-6-7-11(9-4-2-1-3-5-9)12(8-10)20-22(16,17)18/h6-9H,1-5H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyJHNLEMHWCRGMMA-UHFFFAOYSA-N
XLogP2.68
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate
CID 86682691
tris(3-cyclohexylphenyl) phosphate
CID 67160714
1-cyclohexyl-2-[(2-cyclohexylphenoxy)-phenylphosphoryl]oxybenzene
CID 87156210
(2-cyclohexylphenoxy)-prop-2-enylphosphinic acid
CID 87155307
1-cyclohexyl-2-[(2-cyclohexylphenoxy)-ethenylphosphoryl]oxybenzene
CID 87154908
1,3-bis(dicyclohexylphosphoryloxy)benzene
CID 54046886
(2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid
CID 87155059
1,4-dicyclohexyl-2,3-dihydroperoxybenzene
CID 21162802
4-cyclohexyl-3-ethoxybenzoic acid
CID 163304407
2-(2,4-dimethoxyphenyl)cycloheptan-1-ol
CID 62800812
4-cycloheptyl-3-cyclooctylaniline
CID 170224279
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate?
The IUPAC name of (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate (CID 54597260) is (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate.
What is the SMILES notation for (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate?
The canonical SMILES for (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate is O=P(O)(O)Oc1ccc(C2CCCCC2)c(OP(=O)(O)O)c1.
What is the InChIKey of (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate?
The InChIKey is JHNLEMHWCRGMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8P2/c13-21(14,15)19-10-6-7-11(9-4-2-1-3-5-9)12(8-10)20-22(16,17)18/h6-9H,1-5H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate?
(2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate has a molecular weight of 352.22 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate is sourced from PubChem (CID 54597260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).