2-(diiodoamino)-2-methylpropane-1-sulfonic acid

C4H9I2NO3S — CID 138539533

IUPAC2-(diiodoamino)-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)N(I)I
InChIInChI=1S/C4H9I2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)
InChIKeySFWXLCHWBOPIJB-UHFFFAOYSA-N
MW405.00 g/mol
LogP1.65
Rot. Bonds3

About 2-(diiodoamino)-2-methylpropane-1-sulfonic acid

2-(diiodoamino)-2-methylpropane-1-sulfonic acid (PubChem CID 138539533) has the molecular formula C4H9I2NO3S and a molecular weight of 405.00 g/mol. Its IUPAC name is 2-(diiodoamino)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(diiodoamino)-2-methylpropane-1-sulfonic acid
PubChem CID138539533
Molecular FormulaC4H9I2NO3S
Molecular Weight405.00 g/mol
Exact Mass404.84
IUPAC Name2-(diiodoamino)-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)N(I)I
InChIInChI=1S/C4H9I2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)
InChIKeySFWXLCHWBOPIJB-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.00
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diiodoamino)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(diiodoamino)-2-methylpropane-1-sulfonic acid (CID 138539533) is 2-(diiodoamino)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(diiodoamino)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(diiodoamino)-2-methylpropane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)N(I)I.
What is the InChIKey of 2-(diiodoamino)-2-methylpropane-1-sulfonic acid?
The InChIKey is SFWXLCHWBOPIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9I2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10).
What are the key properties of 2-(diiodoamino)-2-methylpropane-1-sulfonic acid?
2-(diiodoamino)-2-methylpropane-1-sulfonic acid has a molecular weight of 405.00 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diiodoamino)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 138539533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).