CID 86598585

C7H13NNaO4S — CID 86598585

IUPAC—
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.[Na]
InChIInChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);
InChIKeyOPRIWFSSXKQMPB-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.43
Rot. Bonds4

About CID 86598585

CID 86598585 (PubChem CID 86598585) has the molecular formula C7H13NNaO4S and a molecular weight of 230.24 g/mol.

Molecular Properties

Compound NameCID 86598585
PubChem CID86598585
Molecular FormulaC7H13NNaO4S
Molecular Weight230.24 g/mol
Exact Mass230.05
IUPAC Name—
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.[Na]
InChIInChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);
InChIKeyOPRIWFSSXKQMPB-UHFFFAOYSA-N
XLogP-0.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 86598585?
The IUPAC name of CID 86598585 (CID 86598585) is not available.
What is the SMILES notation for CID 86598585?
The canonical SMILES for CID 86598585 is C=CC(=O)NC(C)(C)CS(=O)(=O)O.[Na].
What is the InChIKey of CID 86598585?
The InChIKey is OPRIWFSSXKQMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);.
What are the key properties of CID 86598585?
CID 86598585 has a molecular weight of 230.24 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86598585 is sourced from PubChem (CID 86598585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).