2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid

C7H16Cl4N2O6S2 — CID 87370884

IUPAC2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)N(Cl)Cl.CC(CS(=O)(=O)O)N(Cl)Cl
InChIInChI=1S/C4H9Cl2NO3S.C3H7Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10;1-3(6(4)5)2-10(7,8)9/h3H2,1-2H3,(H,8,9,10);3H,2H2,1H3,(H,7,8,9)
InChIKeyISBBHZULUXLQIY-UHFFFAOYSA-N
MW430.16 g/mol
LogP2.13
Rot. Bonds6

About 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid

2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid (PubChem CID 87370884) has the molecular formula C7H16Cl4N2O6S2 and a molecular weight of 430.16 g/mol. Its IUPAC name is 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid
PubChem CID87370884
Molecular FormulaC7H16Cl4N2O6S2
Molecular Weight430.16 g/mol
Exact Mass427.92
IUPAC Name2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)N(Cl)Cl.CC(CS(=O)(=O)O)N(Cl)Cl
InChIInChI=1S/C4H9Cl2NO3S.C3H7Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10;1-3(6(4)5)2-10(7,8)9/h3H2,1-2H3,(H,8,9,10);3H,2H2,1H3,(H,7,8,9)
InChIKeyISBBHZULUXLQIY-UHFFFAOYSA-N
XLogP2.13
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.16
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid?
The IUPAC name of 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid (CID 87370884) is 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid?
The canonical SMILES for 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)N(Cl)Cl.CC(CS(=O)(=O)O)N(Cl)Cl.
What is the InChIKey of 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid?
The InChIKey is ISBBHZULUXLQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2NO3S.C3H7Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10;1-3(6(4)5)2-10(7,8)9/h3H2,1-2H3,(H,8,9,10);3H,2H2,1H3,(H,7,8,9).
What are the key properties of 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid?
2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid has a molecular weight of 430.16 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid is sourced from PubChem (CID 87370884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).