CID 121317204

C6H4BrO2S- — CID 121317204

IUPAC—
SMILESO=S([O-])Br.c1cc2ccc1-2
InChIInChI=1S/C6H4.BrHO2S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;(H,2,3)/p-1
InChIKeySFBNFPXRHZUHNU-UHFFFAOYSA-M
MW220.07 g/mol
LogP1.84
Rot. Bonds

About CID 121317204

CID 121317204 (PubChem CID 121317204) has the molecular formula C6H4BrO2S- and a molecular weight of 220.07 g/mol.

Molecular Properties

Compound NameCID 121317204
PubChem CID121317204
Molecular FormulaC6H4BrO2S-
Molecular Weight220.07 g/mol
Exact Mass218.91
IUPAC Name—
SMILESO=S([O-])Br.c1cc2ccc1-2
InChIInChI=1S/C6H4.BrHO2S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;(H,2,3)/p-1
InChIKeySFBNFPXRHZUHNU-UHFFFAOYSA-M
XLogP1.84
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 121317204 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 121317204?
The IUPAC name of CID 121317204 (CID 121317204) is not available.
What is the SMILES notation for CID 121317204?
The canonical SMILES for CID 121317204 is O=S([O-])Br.c1cc2ccc1-2.
What is the InChIKey of CID 121317204?
The InChIKey is SFBNFPXRHZUHNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4.BrHO2S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;(H,2,3)/p-1.
What are the key properties of CID 121317204?
CID 121317204 has a molecular weight of 220.07 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 121317204 is sourced from PubChem (CID 121317204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).