1-chloropropylsulfamic acid

C3H8ClNO3S — CID 20542128

IUPAC1-chloropropylsulfamic acid
SMILESCCC(Cl)NS(=O)(=O)O
InChIInChI=1S/C3H8ClNO3S/c1-2-3(4)5-9(6,7)8/h3,5H,2H2,1H3,(H,6,7,8)
InChIKeyMAPOXKREGPJLAE-UHFFFAOYSA-N
MW173.62 g/mol
LogP0.35
Rot. Bonds3

About 1-chloropropylsulfamic acid

1-chloropropylsulfamic acid (PubChem CID 20542128) has the molecular formula C3H8ClNO3S and a molecular weight of 173.62 g/mol. Its IUPAC name is 1-chloropropylsulfamic acid.

Molecular Properties

Compound Name1-chloropropylsulfamic acid
PubChem CID20542128
Molecular FormulaC3H8ClNO3S
Molecular Weight173.62 g/mol
Exact Mass172.99
IUPAC Name1-chloropropylsulfamic acid
SMILESCCC(Cl)NS(=O)(=O)O
InChIInChI=1S/C3H8ClNO3S/c1-2-3(4)5-9(6,7)8/h3,5H,2H2,1H3,(H,6,7,8)
InChIKeyMAPOXKREGPJLAE-UHFFFAOYSA-N
XLogP0.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-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 1-chloropropylsulfamic acid?
The IUPAC name of 1-chloropropylsulfamic acid (CID 20542128) is 1-chloropropylsulfamic acid.
What is the SMILES notation for 1-chloropropylsulfamic acid?
The canonical SMILES for 1-chloropropylsulfamic acid is CCC(Cl)NS(=O)(=O)O.
What is the InChIKey of 1-chloropropylsulfamic acid?
The InChIKey is MAPOXKREGPJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClNO3S/c1-2-3(4)5-9(6,7)8/h3,5H,2H2,1H3,(H,6,7,8).
What are the key properties of 1-chloropropylsulfamic acid?
1-chloropropylsulfamic acid has a molecular weight of 173.62 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropylsulfamic acid is sourced from PubChem (CID 20542128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).