hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate

C9H11F6O4P — CID 157267381

IUPAChydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.F[P-](F)(F)(F)(F)F.[H+]
InChIInChI=1S/C9H10O4.F6P/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-7(2,3,4,5)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);/q;-1/p+1
InChIKeyRKIJJZGTJAZBSI-UHFFFAOYSA-O
MW328.15 g/mol
LogP4.54
Rot. Bonds2

About hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate

hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate (PubChem CID 157267381) has the molecular formula C9H11F6O4P and a molecular weight of 328.15 g/mol. Its IUPAC name is hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate.

Molecular Properties

Compound Namehydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
PubChem CID157267381
Molecular FormulaC9H11F6O4P
Molecular Weight328.15 g/mol
Exact Mass328.03
IUPAC Namehydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.F[P-](F)(F)(F)(F)F.[H+]
InChIInChI=1S/C9H10O4.F6P/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-7(2,3,4,5)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);/q;-1/p+1
InChIKeyRKIJJZGTJAZBSI-UHFFFAOYSA-O
XLogP4.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
CID 174804700

Frequently Asked Questions

What is the IUPAC name of hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate?
The IUPAC name of hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate (CID 157267381) is hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate.
What is the SMILES notation for hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate?
The canonical SMILES for hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate is CC1(C(=O)O)C=CC=C(C(=O)O)C1.F[P-](F)(F)(F)(F)F.[H+].
What is the InChIKey of hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate?
The InChIKey is RKIJJZGTJAZBSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10O4.F6P/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-7(2,3,4,5)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);/q;-1/p+1.
What are the key properties of hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate?
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate has a molecular weight of 328.15 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate is sourced from PubChem (CID 157267381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).