(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane

C6H21O24P7 — CID 87060873

IUPAC(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
SMILESO=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.P
InChIInChI=1S/C6H18O24P6.H3P/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);1H3
InChIKeySFIHSGLPRNAHQB-UHFFFAOYSA-N
MW694.03 g/mol
LogP-3.07
Rot. Bonds12

About (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane

(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane (PubChem CID 87060873) has the molecular formula C6H21O24P7 and a molecular weight of 694.03 g/mol. Its IUPAC name is (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane.

Molecular Properties

Compound Name(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
PubChem CID87060873
Molecular FormulaC6H21O24P7
Molecular Weight694.03 g/mol
Exact Mass693.86
IUPAC Name(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
SMILESO=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.P
InChIInChI=1S/C6H18O24P6.H3P/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);1H3
InChIKeySFIHSGLPRNAHQB-UHFFFAOYSA-N
XLogP-3.07
TPSA400.56 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.03
LogP ≤ 5-3.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane?
The IUPAC name of (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane (CID 87060873) is (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane.
What is the SMILES notation for (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane?
The canonical SMILES for (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane is O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.P.
What is the InChIKey of (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane?
The InChIKey is SFIHSGLPRNAHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18O24P6.H3P/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);1H3.
What are the key properties of (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane?
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane has a molecular weight of 694.03 g/mol, XLogP of -3.07, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane is sourced from PubChem (CID 87060873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).