CID 159507908

C36H38F6O10S2 — CID 159507908

IUPAC—
SMILESC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.[2H][2H]
InChIInChI=1S/C12H11F3O4S.C12H9F3O4S.C11H12O2.CH4.H2/c2*1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;;/h4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;1H4;1H/i;;;;1+1D
InChIKeyMAFQBRDHGPBZJG-YKVJHHDASA-N
MW810.82 g/mol
LogP9.02
Rot. Bonds7

About CID 159507908

CID 159507908 (PubChem CID 159507908) has the molecular formula C36H38F6O10S2 and a molecular weight of 810.82 g/mol.

Molecular Properties

Compound NameCID 159507908
PubChem CID159507908
Molecular FormulaC36H38F6O10S2
Molecular Weight810.82 g/mol
Exact Mass810.19
IUPAC Name—
SMILESC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.[2H][2H]
InChIInChI=1S/C12H11F3O4S.C12H9F3O4S.C11H12O2.CH4.H2/c2*1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;;/h4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;1H4;1H/i;;;;1+1D
InChIKeyMAFQBRDHGPBZJG-YKVJHHDASA-N
XLogP9.02
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.82
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159507908?
The IUPAC name of CID 159507908 (CID 159507908) is not available.
What is the SMILES notation for CID 159507908?
The canonical SMILES for CID 159507908 is C.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.[2H][2H].
What is the InChIKey of CID 159507908?
The InChIKey is MAFQBRDHGPBZJG-YKVJHHDASA-N. The full InChI is InChI=1S/C12H11F3O4S.C12H9F3O4S.C11H12O2.CH4.H2/c2*1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;;/h4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;1H4;1H/i;;;;1+1D.
What are the key properties of CID 159507908?
CID 159507908 has a molecular weight of 810.82 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159507908 is sourced from PubChem (CID 159507908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).