phosphoric acid;tris(1,2,3-trimethylbenzene)

C27H39O4P — CID 175926272

IUPACphosphoric acid;tris(1,2,3-trimethylbenzene)
SMILESCc1cccc(C)c1C.Cc1cccc(C)c1C.Cc1cccc(C)c1C.O=P(O)(O)O
InChIInChI=1S/3C9H12.H3O4P/c3*1-7-5-4-6-8(2)9(7)3;1-5(2,3)4/h3*4-6H,1-3H3;(H3,1,2,3,4)
InChIKeyOKCDLHCDQFGANM-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.91
Rot. Bonds

About phosphoric acid;tris(1,2,3-trimethylbenzene)

phosphoric acid;tris(1,2,3-trimethylbenzene) (PubChem CID 175926272) has the molecular formula C27H39O4P and a molecular weight of 458.58 g/mol. Its IUPAC name is phosphoric acid;tris(1,2,3-trimethylbenzene).

Molecular Properties

Compound Namephosphoric acid;tris(1,2,3-trimethylbenzene)
PubChem CID175926272
Molecular FormulaC27H39O4P
Molecular Weight458.58 g/mol
Exact Mass458.26
IUPAC Namephosphoric acid;tris(1,2,3-trimethylbenzene)
SMILESCc1cccc(C)c1C.Cc1cccc(C)c1C.Cc1cccc(C)c1C.O=P(O)(O)O
InChIInChI=1S/3C9H12.H3O4P/c3*1-7-5-4-6-8(2)9(7)3;1-5(2,3)4/h3*4-6H,1-3H3;(H3,1,2,3,4)
InChIKeyOKCDLHCDQFGANM-UHFFFAOYSA-N
XLogP6.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene;1,2,3-trimethylbenzene
CID 159605245
ethane;1,2,3-trimethylbenzene
CID 54068667
phosphenous acid;1,2,3-trimethylbenzene
CID 174913168
potassium;1,2,3-trimethylbenzene;chloride
CID 174813799
bis[(2,3-dimethylphenyl)silyl]phosphinic acid
CID 173270331
methylsulfinylmethane;1,2,3-trimethylbenzene
CID 174947389
2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate
CID 154379254
1-bis(2,3-dimethylphenyl)phosphoryl-2,3-dimethylbenzene
CID 118862460
1,2,4,5-tetramethylbenzene;1,2,3-trimethylbenzene
CID 158486906
methane;1,2,3-trimethylbenzene;1,2-xylene
CID 157250417
dichlororuthenium;1,2,3-trimethylbenzene
CID 87163409
2,3-dimethylbenzohydrazide
CID 16790549

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;tris(1,2,3-trimethylbenzene)?
The IUPAC name of phosphoric acid;tris(1,2,3-trimethylbenzene) (CID 175926272) is phosphoric acid;tris(1,2,3-trimethylbenzene).
What is the SMILES notation for phosphoric acid;tris(1,2,3-trimethylbenzene)?
The canonical SMILES for phosphoric acid;tris(1,2,3-trimethylbenzene) is Cc1cccc(C)c1C.Cc1cccc(C)c1C.Cc1cccc(C)c1C.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;tris(1,2,3-trimethylbenzene)?
The InChIKey is OKCDLHCDQFGANM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H12.H3O4P/c3*1-7-5-4-6-8(2)9(7)3;1-5(2,3)4/h3*4-6H,1-3H3;(H3,1,2,3,4).
What are the key properties of phosphoric acid;tris(1,2,3-trimethylbenzene)?
phosphoric acid;tris(1,2,3-trimethylbenzene) has a molecular weight of 458.58 g/mol, XLogP of 6.91, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;tris(1,2,3-trimethylbenzene) is sourced from PubChem (CID 175926272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).