CID 87069248

C4H10NaO3S — CID 87069248

IUPAC—
SMILESCCC(C)S(=O)(=O)O.[Na]
InChIInChI=1S/C4H10O3S.Na/c1-3-4(2)8(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);
InChIKeyHRPOUJQHNONCPM-UHFFFAOYSA-N
MW161.18 g/mol
LogP0.29
Rot. Bonds2

About CID 87069248

CID 87069248 (PubChem CID 87069248) has the molecular formula C4H10NaO3S and a molecular weight of 161.18 g/mol.

Molecular Properties

Compound NameCID 87069248
PubChem CID87069248
Molecular FormulaC4H10NaO3S
Molecular Weight161.18 g/mol
Exact Mass161.02
IUPAC Name—
SMILESCCC(C)S(=O)(=O)O.[Na]
InChIInChI=1S/C4H10O3S.Na/c1-3-4(2)8(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);
InChIKeyHRPOUJQHNONCPM-UHFFFAOYSA-N
XLogP0.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of CID 87069248?
The IUPAC name of CID 87069248 (CID 87069248) is not available.
What is the SMILES notation for CID 87069248?
The canonical SMILES for CID 87069248 is CCC(C)S(=O)(=O)O.[Na].
What is the InChIKey of CID 87069248?
The InChIKey is HRPOUJQHNONCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.Na/c1-3-4(2)8(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);.
What are the key properties of CID 87069248?
CID 87069248 has a molecular weight of 161.18 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87069248 is sourced from PubChem (CID 87069248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).