CID 172802604

C4H14NaO6S3 — CID 172802604

IUPAC—
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.S.[Na]
InChIInChI=1S/2C2H6O3S.Na.H2S/c2*1-2-6(3,4)5;;/h2*2H2,1H3,(H,3,4,5);;1H2
InChIKeyOZZNRAMONSTRQC-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.48
Rot. Bonds2

About CID 172802604

CID 172802604 (PubChem CID 172802604) has the molecular formula C4H14NaO6S3 and a molecular weight of 277.34 g/mol.

Molecular Properties

Compound NameCID 172802604
PubChem CID172802604
Molecular FormulaC4H14NaO6S3
Molecular Weight277.34 g/mol
Exact Mass276.99
IUPAC Name—
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.S.[Na]
InChIInChI=1S/2C2H6O3S.Na.H2S/c2*1-2-6(3,4)5;;/h2*2H2,1H3,(H,3,4,5);;1H2
InChIKeyOZZNRAMONSTRQC-UHFFFAOYSA-N
XLogP-0.48
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethanesulfonic acid;urea
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ethanesulfonic acid;pentane
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ethanesulfonic acid;propane-1,3-diol
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N,N-diethylethanamine;ethanesulfonic acid
CID 86151336
CID 121393600
CID 121393600
trimethyl(sulfomethyl)azanium
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Frequently Asked Questions

What is the IUPAC name of CID 172802604?
The IUPAC name of CID 172802604 (CID 172802604) is not available.
What is the SMILES notation for CID 172802604?
The canonical SMILES for CID 172802604 is CCS(=O)(=O)O.CCS(=O)(=O)O.S.[Na].
What is the InChIKey of CID 172802604?
The InChIKey is OZZNRAMONSTRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H6O3S.Na.H2S/c2*1-2-6(3,4)5;;/h2*2H2,1H3,(H,3,4,5);;1H2.
What are the key properties of CID 172802604?
CID 172802604 has a molecular weight of 277.34 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172802604 is sourced from PubChem (CID 172802604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).