tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate

C27H33O7P — CID 141018223

IUPACtris(6-hydroxy-2,3,4-trimethylphenyl) phosphate
SMILESCc1cc(O)c(OP(=O)(Oc2c(O)cc(C)c(C)c2C)Oc2c(O)cc(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C27H33O7P/c1-13-10-22(28)25(19(7)16(13)4)32-35(31,33-26-20(8)17(5)14(2)11-23(26)29)34-27-21(9)18(6)15(3)12-24(27)30/h10-12,28-30H,1-9H3
InChIKeyBBMNMDRLRZIPHJ-UHFFFAOYSA-N
MW500.53 g/mol
LogP7.22
Rot. Bonds6

About tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate

tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate (PubChem CID 141018223) has the molecular formula C27H33O7P and a molecular weight of 500.53 g/mol. Its IUPAC name is tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate.

Molecular Properties

Compound Nametris(6-hydroxy-2,3,4-trimethylphenyl) phosphate
PubChem CID141018223
Molecular FormulaC27H33O7P
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Nametris(6-hydroxy-2,3,4-trimethylphenyl) phosphate
SMILESCc1cc(O)c(OP(=O)(Oc2c(O)cc(C)c(C)c2C)Oc2c(O)cc(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C27H33O7P/c1-13-10-22(28)25(19(7)16(13)4)32-35(31,33-26-20(8)17(5)14(2)11-23(26)29)34-27-21(9)18(6)15(3)12-24(27)30/h10-12,28-30H,1-9H3
InChIKeyBBMNMDRLRZIPHJ-UHFFFAOYSA-N
XLogP7.22
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate?
The IUPAC name of tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate (CID 141018223) is tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate.
What is the SMILES notation for tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate?
The canonical SMILES for tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate is Cc1cc(O)c(OP(=O)(Oc2c(O)cc(C)c(C)c2C)Oc2c(O)cc(C)c(C)c2C)c(C)c1C.
What is the InChIKey of tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate?
The InChIKey is BBMNMDRLRZIPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O7P/c1-13-10-22(28)25(19(7)16(13)4)32-35(31,33-26-20(8)17(5)14(2)11-23(26)29)34-27-21(9)18(6)15(3)12-24(27)30/h10-12,28-30H,1-9H3.
What are the key properties of tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate?
tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate has a molecular weight of 500.53 g/mol, XLogP of 7.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-hydroxy-2,3,4-trimethylphenyl) phosphate is sourced from PubChem (CID 141018223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).