CID 172838396

CH6NNaO3S — CID 172838396

IUPAC—
SMILESC=O.[NH4+].[Na+].[O-]S[O-]
InChIInChI=1S/CH2O.H3N.Na.H2O2S/c1-2;;;1-3-2/h1H2;1H3;;1-2H/q;;+1;/p-1
InChIKeyWLSYBXXLBKKPTI-UHFFFAOYSA-M
MW135.12 g/mol
LogP-2.82
Rot. Bonds

About CID 172838396

CID 172838396 (PubChem CID 172838396) has the molecular formula CH6NNaO3S and a molecular weight of 135.12 g/mol.

Molecular Properties

Compound NameCID 172838396
PubChem CID172838396
Molecular FormulaCH6NNaO3S
Molecular Weight135.12 g/mol
Exact Mass135.00
IUPAC Name—
SMILESC=O.[NH4+].[Na+].[O-]S[O-]
InChIInChI=1S/CH2O.H3N.Na.H2O2S/c1-2;;;1-3-2/h1H2;1H3;;1-2H/q;;+1;/p-1
InChIKeyWLSYBXXLBKKPTI-UHFFFAOYSA-M
XLogP-2.82
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172838396?
The IUPAC name of CID 172838396 (CID 172838396) is not available.
What is the SMILES notation for CID 172838396?
The canonical SMILES for CID 172838396 is C=O.[NH4+].[Na+].[O-]S[O-].
What is the InChIKey of CID 172838396?
The InChIKey is WLSYBXXLBKKPTI-UHFFFAOYSA-M. The full InChI is InChI=1S/CH2O.H3N.Na.H2O2S/c1-2;;;1-3-2/h1H2;1H3;;1-2H/q;;+1;/p-1.
What are the key properties of CID 172838396?
CID 172838396 has a molecular weight of 135.12 g/mol, XLogP of -2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172838396 is sourced from PubChem (CID 172838396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).