1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene

C27H33O3PS — CID 23511367

IUPAC1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene
SMILESCc1ccc(OP(=O)(Oc2ccc(C)c(C)c2C)Sc2ccc(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C27H33O3PS/c1-16-10-13-25(22(7)19(16)4)29-31(28,30-26-14-11-17(2)20(5)23(26)8)32-27-15-12-18(3)21(6)24(27)9/h10-15H,1-9H3
InChIKeyQBEYDPAKMNTPPJ-UHFFFAOYSA-N
MW468.60 g/mol
LogP8.82
Rot. Bonds6

About 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene

1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene (PubChem CID 23511367) has the molecular formula C27H33O3PS and a molecular weight of 468.60 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene.

Molecular Properties

Compound Name1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene
PubChem CID23511367
Molecular FormulaC27H33O3PS
Molecular Weight468.60 g/mol
Exact Mass468.19
IUPAC Name1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene
SMILESCc1ccc(OP(=O)(Oc2ccc(C)c(C)c2C)Sc2ccc(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C27H33O3PS/c1-16-10-13-25(22(7)19(16)4)29-31(28,30-26-14-11-17(2)20(5)23(26)8)32-27-15-12-18(3)21(6)24(27)9/h10-15H,1-9H3
InChIKeyQBEYDPAKMNTPPJ-UHFFFAOYSA-N
XLogP8.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene?
The IUPAC name of 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene (CID 23511367) is 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene.
What is the SMILES notation for 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene?
The canonical SMILES for 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene is Cc1ccc(OP(=O)(Oc2ccc(C)c(C)c2C)Sc2ccc(C)c(C)c2C)c(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene?
The InChIKey is QBEYDPAKMNTPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O3PS/c1-16-10-13-25(22(7)19(16)4)29-31(28,30-26-14-11-17(2)20(5)23(26)8)32-27-15-12-18(3)21(6)24(27)9/h10-15H,1-9H3.
What are the key properties of 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene?
1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene has a molecular weight of 468.60 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-[(2,3,4-trimethylphenoxy)-(2,3,4-trimethylphenyl)sulfanylphosphoryl]oxybenzene is sourced from PubChem (CID 23511367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).