CID 172770714

C7H12NaO4S — CID 172770714

IUPAC—
SMILESC=CC(=O)C(C)(C)CS(=O)(=O)O.[Na]
InChIInChI=1S/C7H12O4S.Na/c1-4-6(8)7(2,3)5-12(9,10)11;/h4H,1,5H2,2-3H3,(H,9,10,11);
InChIKeyMXIQVTZYDBJMKO-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.27
Rot. Bonds4

About CID 172770714

CID 172770714 (PubChem CID 172770714) has the molecular formula C7H12NaO4S and a molecular weight of 215.23 g/mol.

Molecular Properties

Compound NameCID 172770714
PubChem CID172770714
Molecular FormulaC7H12NaO4S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name—
SMILESC=CC(=O)C(C)(C)CS(=O)(=O)O.[Na]
InChIInChI=1S/C7H12O4S.Na/c1-4-6(8)7(2,3)5-12(9,10)11;/h4H,1,5H2,2-3H3,(H,9,10,11);
InChIKeyMXIQVTZYDBJMKO-UHFFFAOYSA-N
XLogP0.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
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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Related Compounds

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CID 175213008
2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 172770714?
The IUPAC name of CID 172770714 (CID 172770714) is not available.
What is the SMILES notation for CID 172770714?
The canonical SMILES for CID 172770714 is C=CC(=O)C(C)(C)CS(=O)(=O)O.[Na].
What is the InChIKey of CID 172770714?
The InChIKey is MXIQVTZYDBJMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S.Na/c1-4-6(8)7(2,3)5-12(9,10)11;/h4H,1,5H2,2-3H3,(H,9,10,11);.
What are the key properties of CID 172770714?
CID 172770714 has a molecular weight of 215.23 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172770714 is sourced from PubChem (CID 172770714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).