CID 87972700

C2H6NaO6S — CID 87972700

IUPAC—
SMILESCC(=O)O.O=S(=O)(O)O.[Na]
InChIInChI=1S/C2H4O2.Na.H2O4S/c1-2(3)4;;1-5(2,3)4/h1H3,(H,3,4);;(H2,1,2,3,4)
InChIKeyOLDFZJLVNQYEDC-UHFFFAOYSA-N
MW181.12 g/mol
LogP-0.94
Rot. Bonds

About CID 87972700

CID 87972700 (PubChem CID 87972700) has the molecular formula C2H6NaO6S and a molecular weight of 181.12 g/mol.

Molecular Properties

Compound NameCID 87972700
PubChem CID87972700
Molecular FormulaC2H6NaO6S
Molecular Weight181.12 g/mol
Exact Mass180.98
IUPAC Name—
SMILESCC(=O)O.O=S(=O)(O)O.[Na]
InChIInChI=1S/C2H4O2.Na.H2O4S/c1-2(3)4;;1-5(2,3)4/h1H3,(H,3,4);;(H2,1,2,3,4)
InChIKeyOLDFZJLVNQYEDC-UHFFFAOYSA-N
XLogP-0.94
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87972700?
The IUPAC name of CID 87972700 (CID 87972700) is not available.
What is the SMILES notation for CID 87972700?
The canonical SMILES for CID 87972700 is CC(=O)O.O=S(=O)(O)O.[Na].
What is the InChIKey of CID 87972700?
The InChIKey is OLDFZJLVNQYEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.Na.H2O4S/c1-2(3)4;;1-5(2,3)4/h1H3,(H,3,4);;(H2,1,2,3,4).
What are the key properties of CID 87972700?
CID 87972700 has a molecular weight of 181.12 g/mol, XLogP of -0.94, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87972700 is sourced from PubChem (CID 87972700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).