CID 173025831

C12H12F3IO9S3 — CID 173025831

IUPAC—
SMILESO=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.3FHO3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*1-5(2,3)4/h1-10H;3*(H,2,3,4)/q+1;;;/p-1
InChIKeyNQHMMMMFZSPXHU-UHFFFAOYSA-M
MW580.32 g/mol
LogP-1.25
Rot. Bonds2

About CID 173025831

CID 173025831 (PubChem CID 173025831) has the molecular formula C12H12F3IO9S3 and a molecular weight of 580.32 g/mol.

Molecular Properties

Compound NameCID 173025831
PubChem CID173025831
Molecular FormulaC12H12F3IO9S3
Molecular Weight580.32 g/mol
Exact Mass579.86
IUPAC Name—
SMILESO=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.3FHO3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*1-5(2,3)4/h1-10H;3*(H,2,3,4)/q+1;;;/p-1
InChIKeyNQHMMMMFZSPXHU-UHFFFAOYSA-M
XLogP-1.25
TPSA165.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.32
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173025831?
The IUPAC name of CID 173025831 (CID 173025831) is not available.
What is the SMILES notation for CID 173025831?
The canonical SMILES for CID 173025831 is O=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of CID 173025831?
The InChIKey is NQHMMMMFZSPXHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.3FHO3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3*1-5(2,3)4/h1-10H;3*(H,2,3,4)/q+1;;;/p-1.
What are the key properties of CID 173025831?
CID 173025831 has a molecular weight of 580.32 g/mol, XLogP of -1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173025831 is sourced from PubChem (CID 173025831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).