CID 173308144

C8H13NNaO3S — CID 173308144

IUPAC—
SMILESCc1cccc(S(=O)(=O)O)c1C.N.[Na]
InChIInChI=1S/C8H10O3S.H3N.Na/c1-6-4-3-5-8(7(6)2)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);1H3;
InChIKeyZOLBZRHVQVLQAL-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.33
Rot. Bonds1

About CID 173308144

CID 173308144 (PubChem CID 173308144) has the molecular formula C8H13NNaO3S and a molecular weight of 226.25 g/mol.

Molecular Properties

Compound NameCID 173308144
PubChem CID173308144
Molecular FormulaC8H13NNaO3S
Molecular Weight226.25 g/mol
Exact Mass226.05
IUPAC Name—
SMILESCc1cccc(S(=O)(=O)O)c1C.N.[Na]
InChIInChI=1S/C8H10O3S.H3N.Na/c1-6-4-3-5-8(7(6)2)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);1H3;
InChIKeyZOLBZRHVQVLQAL-UHFFFAOYSA-N
XLogP1.33
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173308144?
The IUPAC name of CID 173308144 (CID 173308144) is not available.
What is the SMILES notation for CID 173308144?
The canonical SMILES for CID 173308144 is Cc1cccc(S(=O)(=O)O)c1C.N.[Na].
What is the InChIKey of CID 173308144?
The InChIKey is ZOLBZRHVQVLQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.H3N.Na/c1-6-4-3-5-8(7(6)2)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);1H3;.
What are the key properties of CID 173308144?
CID 173308144 has a molecular weight of 226.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173308144 is sourced from PubChem (CID 173308144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).