CID 53444038

C7H5F3NaO2S — CID 53444038

IUPAC—
SMILESO=S(O)c1cccc(C(F)(F)F)c1.[Na]
InChIInChI=1S/C7H5F3O2S.Na/c8-7(9,10)5-2-1-3-6(4-5)13(11)12;/h1-4H,(H,11,12);
InChIKeyMEJZLKVJSXUPOA-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.91
Rot. Bonds1

About CID 53444038

CID 53444038 (PubChem CID 53444038) has the molecular formula C7H5F3NaO2S and a molecular weight of 233.17 g/mol.

Molecular Properties

Compound NameCID 53444038
PubChem CID53444038
Molecular FormulaC7H5F3NaO2S
Molecular Weight233.17 g/mol
Exact Mass232.99
IUPAC Name—
SMILESO=S(O)c1cccc(C(F)(F)F)c1.[Na]
InChIInChI=1S/C7H5F3O2S.Na/c8-7(9,10)5-2-1-3-6(4-5)13(11)12;/h1-4H,(H,11,12);
InChIKeyMEJZLKVJSXUPOA-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 53444038?
The IUPAC name of CID 53444038 (CID 53444038) is not available.
What is the SMILES notation for CID 53444038?
The canonical SMILES for CID 53444038 is O=S(O)c1cccc(C(F)(F)F)c1.[Na].
What is the InChIKey of CID 53444038?
The InChIKey is MEJZLKVJSXUPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O2S.Na/c8-7(9,10)5-2-1-3-6(4-5)13(11)12;/h1-4H,(H,11,12);.
What are the key properties of CID 53444038?
CID 53444038 has a molecular weight of 233.17 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53444038 is sourced from PubChem (CID 53444038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).