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

C4H10ClNO3S — CID 11564593

IUPAC2-(chloroamino)-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)NCl
InChIInChI=1S/C4H10ClNO3S/c1-4(2,6-5)3-10(7,8)9/h6H,3H2,1-2H3,(H,7,8,9)
InChIKeyKBINJLBTMJFAPH-UHFFFAOYSA-N
MW187.65 g/mol
LogP0.40
Rot. Bonds3

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

2-(chloroamino)-2-methylpropane-1-sulfonic acid (PubChem CID 11564593) has the molecular formula C4H10ClNO3S and a molecular weight of 187.65 g/mol. Its IUPAC name is 2-(chloroamino)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(chloroamino)-2-methylpropane-1-sulfonic acid
PubChem CID11564593
Molecular FormulaC4H10ClNO3S
Molecular Weight187.65 g/mol
Exact Mass187.01
IUPAC Name2-(chloroamino)-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)NCl
InChIInChI=1S/C4H10ClNO3S/c1-4(2,6-5)3-10(7,8)9/h6H,3H2,1-2H3,(H,7,8,9)
InChIKeyKBINJLBTMJFAPH-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(chloroamino)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(chloroamino)-2-methylpropane-1-sulfonic acid (CID 11564593) is 2-(chloroamino)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(chloroamino)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(chloroamino)-2-methylpropane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)NCl.
What is the InChIKey of 2-(chloroamino)-2-methylpropane-1-sulfonic acid?
The InChIKey is KBINJLBTMJFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO3S/c1-4(2,6-5)3-10(7,8)9/h6H,3H2,1-2H3,(H,7,8,9).
What are the key properties of 2-(chloroamino)-2-methylpropane-1-sulfonic acid?
2-(chloroamino)-2-methylpropane-1-sulfonic acid has a molecular weight of 187.65 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 11564593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).