1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide

C34H44FO4PS — CID 11227190

IUPAC1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(Oc1ccccc1F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2
InChIInChI=1S/C34H44FO4PS/c1-31(2,3)21-17-23(33(7,8)9)29-27(19-21)41-28-20-22(32(4,5)6)18-24(34(10,11)12)30(28)39-40(36,38-29)37-26-16-14-13-15-25(26)35/h13-20H,1-12H3
InChIKeyUXFVSJMXOKLFFU-UHFFFAOYSA-N
MW598.76 g/mol
LogP11.13
Rot. Bonds2

About 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide

1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide (PubChem CID 11227190) has the molecular formula C34H44FO4PS and a molecular weight of 598.76 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
PubChem CID11227190
Molecular FormulaC34H44FO4PS
Molecular Weight598.76 g/mol
Exact Mass598.27
IUPAC Name1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(Oc1ccccc1F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2
InChIInChI=1S/C34H44FO4PS/c1-31(2,3)21-17-23(33(7,8)9)29-27(19-21)41-28-20-22(32(4,5)6)18-24(34(10,11)12)30(28)39-40(36,38-29)37-26-16-14-13-15-25(26)35/h13-20H,1-12H3
InChIKeyUXFVSJMXOKLFFU-UHFFFAOYSA-N
XLogP11.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide (CID 11227190) is 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(Oc1ccccc1F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The InChIKey is UXFVSJMXOKLFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FO4PS/c1-31(2,3)21-17-23(33(7,8)9)29-27(19-21)41-28-20-22(32(4,5)6)18-24(34(10,11)12)30(28)39-40(36,38-29)37-26-16-14-13-15-25(26)35/h13-20H,1-12H3.
What are the key properties of 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide has a molecular weight of 598.76 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide is sourced from PubChem (CID 11227190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).