(1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane

C27H40F6O13P2 — CID 159322130

IUPAC(1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane
SMILESCC1(COC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1.CO.COC(=O)OCC1(C)COC(=O)OC1.[3H]CC(F)(P)P.[3H]CCC
InChIInChI=1S/C13H9F5O6.C8H12O6.C3H8.C2H7FP2.CH4O/c1-13(2-21-11(19)22-3-13)4-23-12(20)24-10-8(17)6(15)5(14)7(16)9(10)18;1-8(3-12-6(9)11-2)4-13-7(10)14-5-8;1-3-2;1-2(3,4)5;1-2/h2-4H2,1H3;3-5H2,1-2H3;3H2,1-2H3;4-5H2,1H3;2H,1H3/i;;2*1T;
InChIKeyLDWZKCYKGWRFEN-QLDNMHTQSA-N
MW752.56 g/mol
LogP6.42
Rot. Bonds7

About (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane

(1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane (PubChem CID 159322130) has the molecular formula C27H40F6O13P2 and a molecular weight of 752.56 g/mol. Its IUPAC name is (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane.

Molecular Properties

Compound Name(1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane
PubChem CID159322130
Molecular FormulaC27H40F6O13P2
Molecular Weight752.56 g/mol
Exact Mass752.20
IUPAC Name(1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane
SMILESCC1(COC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1.CO.COC(=O)OCC1(C)COC(=O)OC1.[3H]CC(F)(P)P.[3H]CCC
InChIInChI=1S/C13H9F5O6.C8H12O6.C3H8.C2H7FP2.CH4O/c1-13(2-21-11(19)22-3-13)4-23-12(20)24-10-8(17)6(15)5(14)7(16)9(10)18;1-8(3-12-6(9)11-2)4-13-7(10)14-5-8;1-3-2;1-2(3,4)5;1-2/h2-4H2,1H3;3-5H2,1-2H3;3H2,1-2H3;4-5H2,1H3;2H,1H3/i;;2*1T;
InChIKeyLDWZKCYKGWRFEN-QLDNMHTQSA-N
XLogP6.42
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane?
The IUPAC name of (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane (CID 159322130) is (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane.
What is the SMILES notation for (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane?
The canonical SMILES for (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane is CC1(COC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1.CO.COC(=O)OCC1(C)COC(=O)OC1.[3H]CC(F)(P)P.[3H]CCC.
What is the InChIKey of (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane?
The InChIKey is LDWZKCYKGWRFEN-QLDNMHTQSA-N. The full InChI is InChI=1S/C13H9F5O6.C8H12O6.C3H8.C2H7FP2.CH4O/c1-13(2-21-11(19)22-3-13)4-23-12(20)24-10-8(17)6(15)5(14)7(16)9(10)18;1-8(3-12-6(9)11-2)4-13-7(10)14-5-8;1-3-2;1-2(3,4)5;1-2/h2-4H2,1H3;3-5H2,1-2H3;3H2,1-2H3;4-5H2,1H3;2H,1H3/i;;2*1T;.
What are the key properties of (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane?
(1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane has a molecular weight of 752.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane is sourced from PubChem (CID 159322130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).