CID 11318421

C26H29F3NO3PS — CID 11318421

IUPAC—
SMILESCC(C)N([C][P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H29NP.CHF3O3S/c1-21(2)26(22(3)4)20-27(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-19,21-22H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyIZRUJAKATVCCSL-UHFFFAOYSA-M
MW523.56 g/mol
LogP5.15
Rot. Bonds7

About CID 11318421

CID 11318421 (PubChem CID 11318421) has the molecular formula C26H29F3NO3PS and a molecular weight of 523.56 g/mol.

Molecular Properties

Compound NameCID 11318421
PubChem CID11318421
Molecular FormulaC26H29F3NO3PS
Molecular Weight523.56 g/mol
Exact Mass523.16
IUPAC Name—
SMILESCC(C)N([C][P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H29NP.CHF3O3S/c1-21(2)26(22(3)4)20-27(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-19,21-22H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyIZRUJAKATVCCSL-UHFFFAOYSA-M
XLogP5.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11318421?
The IUPAC name of CID 11318421 (CID 11318421) is not available.
What is the SMILES notation for CID 11318421?
The canonical SMILES for CID 11318421 is CC(C)N([C][P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of CID 11318421?
The InChIKey is IZRUJAKATVCCSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29NP.CHF3O3S/c1-21(2)26(22(3)4)20-27(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-19,21-22H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of CID 11318421?
CID 11318421 has a molecular weight of 523.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11318421 is sourced from PubChem (CID 11318421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).