(3,4,5-trihexoxyphenyl)phosphonic acid

C24H43O6P — CID 177459721

IUPAC(3,4,5-trihexoxyphenyl)phosphonic acid
SMILESCCCCCCOc1cc(P(=O)(O)O)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C24H43O6P/c1-4-7-10-13-16-28-22-19-21(31(25,26)27)20-23(29-17-14-11-8-5-2)24(22)30-18-15-12-9-6-3/h19-20H,4-18H2,1-3H3,(H2,25,26,27)
InChIKeyIVBTYUWRPQCZHT-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.37
Rot. Bonds19

About (3,4,5-trihexoxyphenyl)phosphonic acid

(3,4,5-trihexoxyphenyl)phosphonic acid (PubChem CID 177459721) has the molecular formula C24H43O6P and a molecular weight of 458.58 g/mol. Its IUPAC name is (3,4,5-trihexoxyphenyl)phosphonic acid.

Molecular Properties

Compound Name(3,4,5-trihexoxyphenyl)phosphonic acid
PubChem CID177459721
Molecular FormulaC24H43O6P
Molecular Weight458.58 g/mol
Exact Mass458.28
IUPAC Name(3,4,5-trihexoxyphenyl)phosphonic acid
SMILESCCCCCCOc1cc(P(=O)(O)O)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C24H43O6P/c1-4-7-10-13-16-28-22-19-21(31(25,26)27)20-23(29-17-14-11-8-5-2)24(22)30-18-15-12-9-6-3/h19-20H,4-18H2,1-3H3,(H2,25,26,27)
InChIKeyIVBTYUWRPQCZHT-UHFFFAOYSA-N
XLogP6.37
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
3,4,5-trihexoxybenzaldehyde
CID 15316903
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihexoxyphenyl)phosphonic acid?
The IUPAC name of (3,4,5-trihexoxyphenyl)phosphonic acid (CID 177459721) is (3,4,5-trihexoxyphenyl)phosphonic acid.
What is the SMILES notation for (3,4,5-trihexoxyphenyl)phosphonic acid?
The canonical SMILES for (3,4,5-trihexoxyphenyl)phosphonic acid is CCCCCCOc1cc(P(=O)(O)O)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of (3,4,5-trihexoxyphenyl)phosphonic acid?
The InChIKey is IVBTYUWRPQCZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43O6P/c1-4-7-10-13-16-28-22-19-21(31(25,26)27)20-23(29-17-14-11-8-5-2)24(22)30-18-15-12-9-6-3/h19-20H,4-18H2,1-3H3,(H2,25,26,27).
What are the key properties of (3,4,5-trihexoxyphenyl)phosphonic acid?
(3,4,5-trihexoxyphenyl)phosphonic acid has a molecular weight of 458.58 g/mol, XLogP of 6.37, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihexoxyphenyl)phosphonic acid is sourced from PubChem (CID 177459721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).