CID 69187337

C6H9F3N3O2S2- — CID 69187337

IUPAC—
SMILESCc1cc(SC(F)(F)F)n(C)n1.NS(=O)[O-]
InChIInChI=1S/C6H7F3N2S.H3NO2S/c1-4-3-5(11(2)10-4)12-6(7,8)9;1-4(2)3/h3H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyWFZPNWAYPQLECR-UHFFFAOYSA-M
MW276.29 g/mol
LogP1.08
Rot. Bonds1

About CID 69187337

CID 69187337 (PubChem CID 69187337) has the molecular formula C6H9F3N3O2S2- and a molecular weight of 276.29 g/mol.

Molecular Properties

Compound NameCID 69187337
PubChem CID69187337
Molecular FormulaC6H9F3N3O2S2-
Molecular Weight276.29 g/mol
Exact Mass276.01
IUPAC Name—
SMILESCc1cc(SC(F)(F)F)n(C)n1.NS(=O)[O-]
InChIInChI=1S/C6H7F3N2S.H3NO2S/c1-4-3-5(11(2)10-4)12-6(7,8)9;1-4(2)3/h3H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyWFZPNWAYPQLECR-UHFFFAOYSA-M
XLogP1.08
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 69187337?
The IUPAC name of CID 69187337 (CID 69187337) is not available.
What is the SMILES notation for CID 69187337?
The canonical SMILES for CID 69187337 is Cc1cc(SC(F)(F)F)n(C)n1.NS(=O)[O-].
What is the InChIKey of CID 69187337?
The InChIKey is WFZPNWAYPQLECR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7F3N2S.H3NO2S/c1-4-3-5(11(2)10-4)12-6(7,8)9;1-4(2)3/h3H,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 69187337?
CID 69187337 has a molecular weight of 276.29 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69187337 is sourced from PubChem (CID 69187337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).