iodobenzene;sulfuric acid

C6H9IO8S2 — CID 174810699

IUPACiodobenzene;sulfuric acid
SMILESIc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C6H5I.2H2O4S/c7-6-4-2-1-3-5-6;2*1-5(2,3)4/h1-5H;2*(H2,1,2,3,4)
InChIKeyXPANPDUNFBSEEX-UHFFFAOYSA-N
MW400.17 g/mol
LogP0.99
Rot. Bonds

About iodobenzene;sulfuric acid

iodobenzene;sulfuric acid (PubChem CID 174810699) has the molecular formula C6H9IO8S2 and a molecular weight of 400.17 g/mol. Its IUPAC name is iodobenzene;sulfuric acid.

Molecular Properties

Compound Nameiodobenzene;sulfuric acid
PubChem CID174810699
Molecular FormulaC6H9IO8S2
Molecular Weight400.17 g/mol
Exact Mass399.88
IUPAC Nameiodobenzene;sulfuric acid
SMILESIc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C6H5I.2H2O4S/c7-6-4-2-1-3-5-6;2*1-5(2,3)4/h1-5H;2*(H2,1,2,3,4)
InChIKeyXPANPDUNFBSEEX-UHFFFAOYSA-N
XLogP0.99
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 iodobenzene;sulfuric acid?
The IUPAC name of iodobenzene;sulfuric acid (CID 174810699) is iodobenzene;sulfuric acid.
What is the SMILES notation for iodobenzene;sulfuric acid?
The canonical SMILES for iodobenzene;sulfuric acid is Ic1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of iodobenzene;sulfuric acid?
The InChIKey is XPANPDUNFBSEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5I.2H2O4S/c7-6-4-2-1-3-5-6;2*1-5(2,3)4/h1-5H;2*(H2,1,2,3,4).
What are the key properties of iodobenzene;sulfuric acid?
iodobenzene;sulfuric acid has a molecular weight of 400.17 g/mol, XLogP of 0.99, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodobenzene;sulfuric acid is sourced from PubChem (CID 174810699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).