CID 88815363

C9H10NaO3S — CID 88815363

IUPAC—
SMILESC=C(C)c1ccc(S(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C9H10O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);
InChIKeyQTWMLTGWYSLAQG-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.59
Rot. Bonds2

About CID 88815363

CID 88815363 (PubChem CID 88815363) has the molecular formula C9H10NaO3S and a molecular weight of 221.23 g/mol.

Molecular Properties

Compound NameCID 88815363
PubChem CID88815363
Molecular FormulaC9H10NaO3S
Molecular Weight221.23 g/mol
Exact Mass221.02
IUPAC Name—
SMILESC=C(C)c1ccc(S(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C9H10O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);
InChIKeyQTWMLTGWYSLAQG-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 88815363?
The IUPAC name of CID 88815363 (CID 88815363) is not available.
What is the SMILES notation for CID 88815363?
The canonical SMILES for CID 88815363 is C=C(C)c1ccc(S(=O)(=O)O)cc1.[Na].
What is the InChIKey of CID 88815363?
The InChIKey is QTWMLTGWYSLAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);.
What are the key properties of CID 88815363?
CID 88815363 has a molecular weight of 221.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88815363 is sourced from PubChem (CID 88815363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).