1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine

C22H28FO2PS — CID 18358504

IUPAC1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C)cc1C(C)(C)C)S2
InChIInChI=1S/C22H28FO2PS/c1-13-9-15(21(3,4)5)19-17(11-13)27-18-12-14(2)10-16(22(6,7)8)20(18)25-26(23)24-19/h9-12H,1-8H3
InChIKeyOPLYMKOXIKZDEI-UHFFFAOYSA-N
MW406.50 g/mol
LogP8.02
Rot. Bonds

About 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine

1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 18358504) has the molecular formula C22H28FO2PS and a molecular weight of 406.50 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID18358504
Molecular FormulaC22H28FO2PS
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C)cc1C(C)(C)C)S2
InChIInChI=1S/C22H28FO2PS/c1-13-9-15(21(3,4)5)19-17(11-13)27-18-12-14(2)10-16(22(6,7)8)20(18)25-26(23)24-19/h9-12H,1-8H3
InChIKeyOPLYMKOXIKZDEI-UHFFFAOYSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 18358504) is 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine is Cc1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C)cc1C(C)(C)C)S2.
What is the InChIKey of 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is OPLYMKOXIKZDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FO2PS/c1-13-9-15(21(3,4)5)19-17(11-13)27-18-12-14(2)10-16(22(6,7)8)20(18)25-26(23)24-19/h9-12H,1-8H3.
What are the key properties of 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 406.50 g/mol, XLogP of 8.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 18358504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).