11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine

C28H40FO2PS — CID 18358473

IUPAC11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)CCCCC)ccc1OP(F)O2
InChIInChI=1S/C28H40FO2PS/c1-7-9-11-17-27(3,4)21-13-15-23-25(19-21)33-26-20-22(28(5,6)18-12-10-8-2)14-16-24(26)31-32(29)30-23/h13-16,19-20H,7-12,17-18H2,1-6H3
InChIKeyBGKBULKWVDXWMI-UHFFFAOYSA-N
MW490.67 g/mol
LogP10.52
Rot. Bonds10

About 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine

11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 18358473) has the molecular formula C28H40FO2PS and a molecular weight of 490.67 g/mol. Its IUPAC name is 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID18358473
Molecular FormulaC28H40FO2PS
Molecular Weight490.67 g/mol
Exact Mass490.25
IUPAC Name11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)CCCCC)ccc1OP(F)O2
InChIInChI=1S/C28H40FO2PS/c1-7-9-11-17-27(3,4)21-13-15-23-25(19-21)33-26-20-22(28(5,6)18-12-10-8-2)14-16-24(26)31-32(29)30-23/h13-16,19-20H,7-12,17-18H2,1-6H3
InChIKeyBGKBULKWVDXWMI-UHFFFAOYSA-N
XLogP10.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 18358473) is 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine is CCCCCC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)CCCCC)ccc1OP(F)O2.
What is the InChIKey of 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is BGKBULKWVDXWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FO2PS/c1-7-9-11-17-27(3,4)21-13-15-23-25(19-21)33-26-20-22(28(5,6)18-12-10-8-2)14-16-24(26)31-32(29)30-23/h13-16,19-20H,7-12,17-18H2,1-6H3.
What are the key properties of 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine?
11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 490.67 g/mol, XLogP of 10.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 18358473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).