CID 102580665

C22H27F6MoNO6S2 — CID 102580665

IUPAC—
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH]C(C)(C)c1ccccc1.[Mo+2].[N]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H15N.C10H12.2CHF3O3S.Mo/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-10(2,3)9-7-5-4-6-8-9;2*2-1(3,4)8(5,6)7;/h7-9H,1-6H2;1,4-8H,2-3H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyJDMQNXYUSBWBBE-UHFFFAOYSA-L
MW675.52 g/mol
LogP4.80
Rot. Bonds1

About CID 102580665

CID 102580665 (PubChem CID 102580665) has the molecular formula C22H27F6MoNO6S2 and a molecular weight of 675.52 g/mol.

Molecular Properties

Compound NameCID 102580665
PubChem CID102580665
Molecular FormulaC22H27F6MoNO6S2
Molecular Weight675.52 g/mol
Exact Mass677.02
IUPAC Name—
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH]C(C)(C)c1ccccc1.[Mo+2].[N]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H15N.C10H12.2CHF3O3S.Mo/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-10(2,3)9-7-5-4-6-8-9;2*2-1(3,4)8(5,6)7;/h7-9H,1-6H2;1,4-8H,2-3H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyJDMQNXYUSBWBBE-UHFFFAOYSA-L
XLogP4.80
TPSA136.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 102580665?
The IUPAC name of CID 102580665 (CID 102580665) is not available.
What is the SMILES notation for CID 102580665?
The canonical SMILES for CID 102580665 is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH]C(C)(C)c1ccccc1.[Mo+2].[N]C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of CID 102580665?
The InChIKey is JDMQNXYUSBWBBE-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H15N.C10H12.2CHF3O3S.Mo/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-10(2,3)9-7-5-4-6-8-9;2*2-1(3,4)8(5,6)7;/h7-9H,1-6H2;1,4-8H,2-3H3;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of CID 102580665?
CID 102580665 has a molecular weight of 675.52 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102580665 is sourced from PubChem (CID 102580665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).