1-chloropropan-1-amine;propane-1-sulfonic acid

C6H16ClNO3S — CID 174734395

IUPAC1-chloropropan-1-amine;propane-1-sulfonic acid
SMILESCCC(N)Cl.CCCS(=O)(=O)O
InChIInChI=1S/C3H8ClN.C3H8O3S/c1-2-3(4)5;1-2-3-7(4,5)6/h3H,2,5H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyURGFOFVPLGBBOE-UHFFFAOYSA-N
MW217.72 g/mol
LogP1.20
Rot. Bonds3

About 1-chloropropan-1-amine;propane-1-sulfonic acid

1-chloropropan-1-amine;propane-1-sulfonic acid (PubChem CID 174734395) has the molecular formula C6H16ClNO3S and a molecular weight of 217.72 g/mol. Its IUPAC name is 1-chloropropan-1-amine;propane-1-sulfonic acid.

Molecular Properties

Compound Name1-chloropropan-1-amine;propane-1-sulfonic acid
PubChem CID174734395
Molecular FormulaC6H16ClNO3S
Molecular Weight217.72 g/mol
Exact Mass217.05
IUPAC Name1-chloropropan-1-amine;propane-1-sulfonic acid
SMILESCCC(N)Cl.CCCS(=O)(=O)O
InChIInChI=1S/C3H8ClN.C3H8O3S/c1-2-3(4)5;1-2-3-7(4,5)6/h3H,2,5H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyURGFOFVPLGBBOE-UHFFFAOYSA-N
XLogP1.20
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

hydrazine;propane-1-sulfonic acid
CID 159325511
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid
CID 20545771
(1S)-1-chloropropan-1-amine
CID 137374711
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
dioxetane;propane-1-sulfonic acid
CID 87756026
oxirane;propane-1-sulfonic acid
CID 161099007
2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
CID 20545768

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-1-amine;propane-1-sulfonic acid?
The IUPAC name of 1-chloropropan-1-amine;propane-1-sulfonic acid (CID 174734395) is 1-chloropropan-1-amine;propane-1-sulfonic acid.
What is the SMILES notation for 1-chloropropan-1-amine;propane-1-sulfonic acid?
The canonical SMILES for 1-chloropropan-1-amine;propane-1-sulfonic acid is CCC(N)Cl.CCCS(=O)(=O)O.
What is the InChIKey of 1-chloropropan-1-amine;propane-1-sulfonic acid?
The InChIKey is URGFOFVPLGBBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClN.C3H8O3S/c1-2-3(4)5;1-2-3-7(4,5)6/h3H,2,5H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 1-chloropropan-1-amine;propane-1-sulfonic acid?
1-chloropropan-1-amine;propane-1-sulfonic acid has a molecular weight of 217.72 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-1-amine;propane-1-sulfonic acid is sourced from PubChem (CID 174734395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).