CID 131852252

C12H8F2Na2O8S3 — CID 131852252

IUPAC—
SMILESO=S(=O)(O)c1cc(S(=O)(=O)c2ccc(F)c(S(=O)(=O)O)c2)ccc1F.[Na].[Na]
InChIInChI=1S/C12H8F2O8S3.2Na/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;
InChIKeyUSGAMUPWNZWVJG-UHFFFAOYSA-N
MW460.37 g/mol
LogP0.53
Rot. Bonds4

About CID 131852252

CID 131852252 (PubChem CID 131852252) has the molecular formula C12H8F2Na2O8S3 and a molecular weight of 460.37 g/mol.

Molecular Properties

Compound NameCID 131852252
PubChem CID131852252
Molecular FormulaC12H8F2Na2O8S3
Molecular Weight460.37 g/mol
Exact Mass459.91
IUPAC Name—
SMILESO=S(=O)(O)c1cc(S(=O)(=O)c2ccc(F)c(S(=O)(=O)O)c2)ccc1F.[Na].[Na]
InChIInChI=1S/C12H8F2O8S3.2Na/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;
InChIKeyUSGAMUPWNZWVJG-UHFFFAOYSA-N
XLogP0.53
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
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Frequently Asked Questions

What is the IUPAC name of CID 131852252?
The IUPAC name of CID 131852252 (CID 131852252) is not available.
What is the SMILES notation for CID 131852252?
The canonical SMILES for CID 131852252 is O=S(=O)(O)c1cc(S(=O)(=O)c2ccc(F)c(S(=O)(=O)O)c2)ccc1F.[Na].[Na].
What is the InChIKey of CID 131852252?
The InChIKey is USGAMUPWNZWVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O8S3.2Na/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;.
What are the key properties of CID 131852252?
CID 131852252 has a molecular weight of 460.37 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131852252 is sourced from PubChem (CID 131852252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).