CID 173205035

C6H12NaO5S — CID 173205035

IUPAC—
SMILESC=CCOOS(=O)(=O)CC(C)O.[Na]
InChIInChI=1S/C6H12O5S.Na/c1-3-4-10-11-12(8,9)5-6(2)7;/h3,6-7H,1,4-5H2,2H3;
InChIKeyKCFOAFGGUIGSBT-UHFFFAOYSA-N
MW219.21 g/mol
LogP-0.55
Rot. Bonds6

About CID 173205035

CID 173205035 (PubChem CID 173205035) has the molecular formula C6H12NaO5S and a molecular weight of 219.21 g/mol.

Molecular Properties

Compound NameCID 173205035
PubChem CID173205035
Molecular FormulaC6H12NaO5S
Molecular Weight219.21 g/mol
Exact Mass219.03
IUPAC Name—
SMILESC=CCOOS(=O)(=O)CC(C)O.[Na]
InChIInChI=1S/C6H12O5S.Na/c1-3-4-10-11-12(8,9)5-6(2)7;/h3,6-7H,1,4-5H2,2H3;
InChIKeyKCFOAFGGUIGSBT-UHFFFAOYSA-N
XLogP-0.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173205035?
The IUPAC name of CID 173205035 (CID 173205035) is not available.
What is the SMILES notation for CID 173205035?
The canonical SMILES for CID 173205035 is C=CCOOS(=O)(=O)CC(C)O.[Na].
What is the InChIKey of CID 173205035?
The InChIKey is KCFOAFGGUIGSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S.Na/c1-3-4-10-11-12(8,9)5-6(2)7;/h3,6-7H,1,4-5H2,2H3;.
What are the key properties of CID 173205035?
CID 173205035 has a molecular weight of 219.21 g/mol, XLogP of -0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173205035 is sourced from PubChem (CID 173205035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).