CID 121393600

C3H8Na2O3S — CID 121393600

IUPAC—
SMILESCCCS(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C3H8O3S.2Na/c1-2-3-7(4,5)6;;/h2-3H2,1H3,(H,4,5,6);;
InChIKeyXGGZPPCJAXKCCB-UHFFFAOYSA-N
MW170.14 g/mol
LogP-0.48
Rot. Bonds2

About CID 121393600

CID 121393600 (PubChem CID 121393600) has the molecular formula C3H8Na2O3S and a molecular weight of 170.14 g/mol.

Molecular Properties

Compound NameCID 121393600
PubChem CID121393600
Molecular FormulaC3H8Na2O3S
Molecular Weight170.14 g/mol
Exact Mass170.00
IUPAC Name—
SMILESCCCS(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C3H8O3S.2Na/c1-2-3-7(4,5)6;;/h2-3H2,1H3,(H,4,5,6);;
InChIKeyXGGZPPCJAXKCCB-UHFFFAOYSA-N
XLogP-0.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
hydrazine;propane-1-sulfonic acid
CID 159325511
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
dioxetane;propane-1-sulfonic acid
CID 87756026
oxirane;propane-1-sulfonic acid
CID 161099007
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
sodium;ethoxyethane;hydride;propane-1-sulfonic acid
CID 174886586
propane-1-sulfonic acid;prop-2-yn-1-amine
CID 174672396
2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
CID 20545768

Frequently Asked Questions

What is the IUPAC name of CID 121393600?
The IUPAC name of CID 121393600 (CID 121393600) is not available.
What is the SMILES notation for CID 121393600?
The canonical SMILES for CID 121393600 is CCCS(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 121393600?
The InChIKey is XGGZPPCJAXKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.2Na/c1-2-3-7(4,5)6;;/h2-3H2,1H3,(H,4,5,6);;.
What are the key properties of CID 121393600?
CID 121393600 has a molecular weight of 170.14 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 121393600 is sourced from PubChem (CID 121393600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).