2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)

C9H30FO28P7 — CID 174176284

IUPAC2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)
SMILESC#CCOP(=O)(O)O.C#CCOP(=O)(O)O.CC(C)(F)OP(=O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C3H8FO4P.2C3H5O4P.4H3O4P/c1-3(2,4)8-9(5,6)7;2*1-2-3-7-8(4,5)6;4*1-5(2,3)4/h1-2H3,(H2,5,6,7);2*1H,3H2,(H2,4,5,6);4*(H3,1,2,3,4)
InChIKeyGVIWIIHUGDUMEB-UHFFFAOYSA-N
MW822.13 g/mol
LogP-3.46
Rot. Bonds6

About 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)

2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate) (PubChem CID 174176284) has the molecular formula C9H30FO28P7 and a molecular weight of 822.13 g/mol. Its IUPAC name is 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate).

Molecular Properties

Compound Name2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)
PubChem CID174176284
Molecular FormulaC9H30FO28P7
Molecular Weight822.13 g/mol
Exact Mass821.91
IUPAC Name2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)
SMILESC#CCOP(=O)(O)O.C#CCOP(=O)(O)O.CC(C)(F)OP(=O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C3H8FO4P.2C3H5O4P.4H3O4P/c1-3(2,4)8-9(5,6)7;2*1-2-3-7-8(4,5)6;4*1-5(2,3)4/h1-2H3,(H2,5,6,7);2*1H,3H2,(H2,4,5,6);4*(H3,1,2,3,4)
InChIKeyGVIWIIHUGDUMEB-UHFFFAOYSA-N
XLogP-3.46
TPSA511.32 Ų
H-Bond Donors18
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.13
LogP ≤ 5-3.46
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl bis(prop-2-ynyl) phosphate
CID 134297129
ethyl prop-2-ynyl hydrogen phosphate;hydrochloride
CID 88748912
bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate
CID 163686133
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
trifluoromethyl dihydrogen phosphate
CID 23129820
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
(2,3-dimethyl-2-phosphonooxypentan-3-yl) dihydrogen phosphate
CID 87919109
propyl bis(prop-2-ynyl) phosphate
CID 23470663
hydroxy-methoxy-methylidene-prop-2-ynoxy-λ5-phosphane
CID 147005175
(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
CID 175304100
propan-2-yl bis(prop-2-ynyl) phosphate
CID 23470653

Frequently Asked Questions

What is the IUPAC name of 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)?
The IUPAC name of 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate) (CID 174176284) is 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate).
What is the SMILES notation for 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)?
The canonical SMILES for 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate) is C#CCOP(=O)(O)O.C#CCOP(=O)(O)O.CC(C)(F)OP(=O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)?
The InChIKey is GVIWIIHUGDUMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8FO4P.2C3H5O4P.4H3O4P/c1-3(2,4)8-9(5,6)7;2*1-2-3-7-8(4,5)6;4*1-5(2,3)4/h1-2H3,(H2,5,6,7);2*1H,3H2,(H2,4,5,6);4*(H3,1,2,3,4).
What are the key properties of 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)?
2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate) has a molecular weight of 822.13 g/mol, XLogP of -3.46, 6 rotatable bonds, 18 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate) is sourced from PubChem (CID 174176284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).