CID 139185245

C14H14F6GeN2O6S2-2 — CID 139185245

IUPAC—
SMILESC[Ge]C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C2H6Ge.2CHF3O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-2;2*2-1(3,4)8(5,6)7/h1-8H;1-2H3;2*(H,5,6,7)/p-2
InChIKeyQBDWRSRTQDTHRI-UHFFFAOYSA-L
MW557.01 g/mol
LogP3.03
Rot. Bonds1

About CID 139185245

CID 139185245 (PubChem CID 139185245) has the molecular formula C14H14F6GeN2O6S2-2 and a molecular weight of 557.01 g/mol.

Molecular Properties

Compound NameCID 139185245
PubChem CID139185245
Molecular FormulaC14H14F6GeN2O6S2-2
Molecular Weight557.01 g/mol
Exact Mass557.94
IUPAC Name—
SMILESC[Ge]C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C2H6Ge.2CHF3O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-2;2*2-1(3,4)8(5,6)7/h1-8H;1-2H3;2*(H,5,6,7)/p-2
InChIKeyQBDWRSRTQDTHRI-UHFFFAOYSA-L
XLogP3.03
TPSA140.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 139185245?
The IUPAC name of CID 139185245 (CID 139185245) is not available.
What is the SMILES notation for CID 139185245?
The canonical SMILES for CID 139185245 is C[Ge]C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of CID 139185245?
The InChIKey is QBDWRSRTQDTHRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.C2H6Ge.2CHF3O3S/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-2;2*2-1(3,4)8(5,6)7/h1-8H;1-2H3;2*(H,5,6,7)/p-2.
What are the key properties of CID 139185245?
CID 139185245 has a molecular weight of 557.01 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139185245 is sourced from PubChem (CID 139185245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).