CID 139171010

C11H8ClF3GeN2O3S- — CID 139171010

IUPAC—
SMILESCl[Ge].O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.CHF3O3S.ClGe/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3,4)8(5,6)7;1-2/h1-8H;(H,5,6,7);/p-1
InChIKeyWRKJUCDSCPGTAL-UHFFFAOYSA-M
MW413.32 g/mol
LogP2.50
Rot. Bonds1

About CID 139171010

CID 139171010 (PubChem CID 139171010) has the molecular formula C11H8ClF3GeN2O3S- and a molecular weight of 413.32 g/mol.

Molecular Properties

Compound NameCID 139171010
PubChem CID139171010
Molecular FormulaC11H8ClF3GeN2O3S-
Molecular Weight413.32 g/mol
Exact Mass413.91
IUPAC Name—
SMILESCl[Ge].O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.CHF3O3S.ClGe/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3,4)8(5,6)7;1-2/h1-8H;(H,5,6,7);/p-1
InChIKeyWRKJUCDSCPGTAL-UHFFFAOYSA-M
XLogP2.50
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 139171010?
The IUPAC name of CID 139171010 (CID 139171010) is not available.
What is the SMILES notation for CID 139171010?
The canonical SMILES for CID 139171010 is Cl[Ge].O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of CID 139171010?
The InChIKey is WRKJUCDSCPGTAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2.CHF3O3S.ClGe/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3,4)8(5,6)7;1-2/h1-8H;(H,5,6,7);/p-1.
What are the key properties of CID 139171010?
CID 139171010 has a molecular weight of 413.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139171010 is sourced from PubChem (CID 139171010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).