CID 175231828

C5H6Cl2NO2S- — CID 175231828

IUPAC—
SMILESCl.O=S([O-])Cl.c1ccncc1
InChIInChI=1S/C5H5N.ClHO2S.ClH/c1-2-4-6-5-3-1;1-4(2)3;/h1-5H;(H,2,3);1H/p-1
InChIKeyPRTTWIJYNLOWLY-UHFFFAOYSA-M
MW215.08 g/mol
LogP1.52
Rot. Bonds

About CID 175231828

CID 175231828 (PubChem CID 175231828) has the molecular formula C5H6Cl2NO2S- and a molecular weight of 215.08 g/mol.

Molecular Properties

Compound NameCID 175231828
PubChem CID175231828
Molecular FormulaC5H6Cl2NO2S-
Molecular Weight215.08 g/mol
Exact Mass213.95
IUPAC Name—
SMILESCl.O=S([O-])Cl.c1ccncc1
InChIInChI=1S/C5H5N.ClHO2S.ClH/c1-2-4-6-5-3-1;1-4(2)3;/h1-5H;(H,2,3);1H/p-1
InChIKeyPRTTWIJYNLOWLY-UHFFFAOYSA-M
XLogP1.52
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 175231828?
The IUPAC name of CID 175231828 (CID 175231828) is not available.
What is the SMILES notation for CID 175231828?
The canonical SMILES for CID 175231828 is Cl.O=S([O-])Cl.c1ccncc1.
What is the InChIKey of CID 175231828?
The InChIKey is PRTTWIJYNLOWLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5N.ClHO2S.ClH/c1-2-4-6-5-3-1;1-4(2)3;/h1-5H;(H,2,3);1H/p-1.
What are the key properties of CID 175231828?
CID 175231828 has a molecular weight of 215.08 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175231828 is sourced from PubChem (CID 175231828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).