CID 175744454

C12H12NaO7S — CID 175744454

IUPAC—
SMILESO=C1OCCCC(S(=O)(=O)O)OC(=O)c2cccc1c2.[Na]
InChIInChI=1S/C12H12O7S.Na/c13-11-8-3-1-4-9(7-8)12(14)19-10(20(15,16)17)5-2-6-18-11;/h1,3-4,7,10H,2,5-6H2,(H,15,16,17);
InChIKeyOGWIYWPCVGPIPD-UHFFFAOYSA-N
MW323.28 g/mol
LogP0.63
Rot. Bonds1

About CID 175744454

CID 175744454 (PubChem CID 175744454) has the molecular formula C12H12NaO7S and a molecular weight of 323.28 g/mol.

Molecular Properties

Compound NameCID 175744454
PubChem CID175744454
Molecular FormulaC12H12NaO7S
Molecular Weight323.28 g/mol
Exact Mass323.02
IUPAC Name—
SMILESO=C1OCCCC(S(=O)(=O)O)OC(=O)c2cccc1c2.[Na]
InChIInChI=1S/C12H12O7S.Na/c13-11-8-3-1-4-9(7-8)12(14)19-10(20(15,16)17)5-2-6-18-11;/h1,3-4,7,10H,2,5-6H2,(H,15,16,17);
InChIKeyOGWIYWPCVGPIPD-UHFFFAOYSA-N
XLogP0.63
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 175744454?
The IUPAC name of CID 175744454 (CID 175744454) is not available.
What is the SMILES notation for CID 175744454?
The canonical SMILES for CID 175744454 is O=C1OCCCC(S(=O)(=O)O)OC(=O)c2cccc1c2.[Na].
What is the InChIKey of CID 175744454?
The InChIKey is OGWIYWPCVGPIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7S.Na/c13-11-8-3-1-4-9(7-8)12(14)19-10(20(15,16)17)5-2-6-18-11;/h1,3-4,7,10H,2,5-6H2,(H,15,16,17);.
What are the key properties of CID 175744454?
CID 175744454 has a molecular weight of 323.28 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175744454 is sourced from PubChem (CID 175744454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).