1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine

C28H40FO2PS — CID 54279615

IUPAC1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2
InChIInChI=1S/C28H40FO2PS/c1-25(2,3)17-13-19(27(7,8)9)23-21(15-17)33-22-16-18(26(4,5)6)14-20(28(10,11)12)24(22)31-32(29)30-23/h13-16H,1-12H3
InChIKeyRPWOYYRVUWUSKM-UHFFFAOYSA-N
MW490.67 g/mol
LogP10.00
Rot. Bonds

About 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine

1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 54279615) has the molecular formula C28H40FO2PS and a molecular weight of 490.67 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID54279615
Molecular FormulaC28H40FO2PS
Molecular Weight490.67 g/mol
Exact Mass490.25
IUPAC Name1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2
InChIInChI=1S/C28H40FO2PS/c1-25(2,3)17-13-19(27(7,8)9)23-21(15-17)33-22-16-18(26(4,5)6)14-20(28(10,11)12)24(22)31-32(29)30-23/h13-16H,1-12H3
InChIKeyRPWOYYRVUWUSKM-UHFFFAOYSA-N
XLogP10.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 510.00
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 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 54279615) is 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(F)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is RPWOYYRVUWUSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FO2PS/c1-25(2,3)17-13-19(27(7,8)9)23-21(15-17)33-22-16-18(26(4,5)6)14-20(28(10,11)12)24(22)31-32(29)30-23/h13-16H,1-12H3.
What are the key properties of 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 490.67 g/mol, XLogP of 10.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 54279615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).