1-(butylamino)-3-methoxypropane-2-sulfonic acid

C8H19NO4S — CID 154389159

IUPAC1-(butylamino)-3-methoxypropane-2-sulfonic acid
SMILESCCCCNCC(COC)S(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-3-4-5-9-6-8(7-13-2)14(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)
InChIKeyYINZMPGSFXDAGB-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.28
Rot. Bonds8

About 1-(butylamino)-3-methoxypropane-2-sulfonic acid

1-(butylamino)-3-methoxypropane-2-sulfonic acid (PubChem CID 154389159) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-(butylamino)-3-methoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(butylamino)-3-methoxypropane-2-sulfonic acid
PubChem CID154389159
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name1-(butylamino)-3-methoxypropane-2-sulfonic acid
SMILESCCCCNCC(COC)S(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-3-4-5-9-6-8(7-13-2)14(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12)
InChIKeyYINZMPGSFXDAGB-UHFFFAOYSA-N
XLogP0.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(butylamino)-3-methoxypropane-2-sulfonic acid?
The IUPAC name of 1-(butylamino)-3-methoxypropane-2-sulfonic acid (CID 154389159) is 1-(butylamino)-3-methoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-(butylamino)-3-methoxypropane-2-sulfonic acid?
The canonical SMILES for 1-(butylamino)-3-methoxypropane-2-sulfonic acid is CCCCNCC(COC)S(=O)(=O)O.
What is the InChIKey of 1-(butylamino)-3-methoxypropane-2-sulfonic acid?
The InChIKey is YINZMPGSFXDAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4S/c1-3-4-5-9-6-8(7-13-2)14(10,11)12/h8-9H,3-7H2,1-2H3,(H,10,11,12).
What are the key properties of 1-(butylamino)-3-methoxypropane-2-sulfonic acid?
1-(butylamino)-3-methoxypropane-2-sulfonic acid has a molecular weight of 225.31 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-methoxypropane-2-sulfonic acid is sourced from PubChem (CID 154389159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).