CID 175781698

C7H12NaO4S — CID 175781698

IUPAC—
SMILESCS(=O)(=O)OC1CC2CCC1O2.[Na]
InChIInChI=1S/C7H12O4S.Na/c1-12(8,9)11-7-4-5-2-3-6(7)10-5;/h5-7H,2-4H2,1H3;
InChIKeyZYYAQGHNJYSKPV-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.10
Rot. Bonds2

About CID 175781698

CID 175781698 (PubChem CID 175781698) has the molecular formula C7H12NaO4S and a molecular weight of 215.23 g/mol.

Molecular Properties

Compound NameCID 175781698
PubChem CID175781698
Molecular FormulaC7H12NaO4S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name—
SMILESCS(=O)(=O)OC1CC2CCC1O2.[Na]
InChIInChI=1S/C7H12O4S.Na/c1-12(8,9)11-7-4-5-2-3-6(7)10-5;/h5-7H,2-4H2,1H3;
InChIKeyZYYAQGHNJYSKPV-UHFFFAOYSA-N
XLogP-0.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175781698?
The IUPAC name of CID 175781698 (CID 175781698) is not available.
What is the SMILES notation for CID 175781698?
The canonical SMILES for CID 175781698 is CS(=O)(=O)OC1CC2CCC1O2.[Na].
What is the InChIKey of CID 175781698?
The InChIKey is ZYYAQGHNJYSKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S.Na/c1-12(8,9)11-7-4-5-2-3-6(7)10-5;/h5-7H,2-4H2,1H3;.
What are the key properties of CID 175781698?
CID 175781698 has a molecular weight of 215.23 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175781698 is sourced from PubChem (CID 175781698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).