CID 172696784

CH8NNaO7S2 — CID 172696784

IUPAC—
SMILESC=O.O=S(=O)(O)O.[NH4+].[Na+].[O-]S[O-]
InChIInChI=1S/CH2O.H3N.Na.H2O4S.H2O2S/c1-2;;;1-5(2,3)4;1-3-2/h1H2;1H3;;(H2,1,2,3,4);1-2H/q;;+1;;/p-1
InChIKeyCKSHMXTYSNDFMB-UHFFFAOYSA-M
MW233.20 g/mol
LogP-3.48
Rot. Bonds

About CID 172696784

CID 172696784 (PubChem CID 172696784) has the molecular formula CH8NNaO7S2 and a molecular weight of 233.20 g/mol.

Molecular Properties

Compound NameCID 172696784
PubChem CID172696784
Molecular FormulaCH8NNaO7S2
Molecular Weight233.20 g/mol
Exact Mass232.96
IUPAC Name—
SMILESC=O.O=S(=O)(O)O.[NH4+].[Na+].[O-]S[O-]
InChIInChI=1S/CH2O.H3N.Na.H2O4S.H2O2S/c1-2;;;1-5(2,3)4;1-3-2/h1H2;1H3;;(H2,1,2,3,4);1-2H/q;;+1;;/p-1
InChIKeyCKSHMXTYSNDFMB-UHFFFAOYSA-M
XLogP-3.48
TPSA174.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 5-3.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172696784?
The IUPAC name of CID 172696784 (CID 172696784) is not available.
What is the SMILES notation for CID 172696784?
The canonical SMILES for CID 172696784 is C=O.O=S(=O)(O)O.[NH4+].[Na+].[O-]S[O-].
What is the InChIKey of CID 172696784?
The InChIKey is CKSHMXTYSNDFMB-UHFFFAOYSA-M. The full InChI is InChI=1S/CH2O.H3N.Na.H2O4S.H2O2S/c1-2;;;1-5(2,3)4;1-3-2/h1H2;1H3;;(H2,1,2,3,4);1-2H/q;;+1;;/p-1.
What are the key properties of CID 172696784?
CID 172696784 has a molecular weight of 233.20 g/mol, XLogP of -3.48, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172696784 is sourced from PubChem (CID 172696784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).