butan-1-amine;butane-1-sulfonic acid

C8H21NO3S — CID 159596824

IUPACbutan-1-amine;butane-1-sulfonic acid
SMILESCCCCN.CCCCS(=O)(=O)O
InChIInChI=1S/C4H11N.C4H10O3S/c1-2-3-4-5;1-2-3-4-8(5,6)7/h2-5H2,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyMKYMTAIWSIHDNJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.42
Rot. Bonds5

About butan-1-amine;butane-1-sulfonic acid

butan-1-amine;butane-1-sulfonic acid (PubChem CID 159596824) has the molecular formula C8H21NO3S and a molecular weight of 211.33 g/mol. Its IUPAC name is butan-1-amine;butane-1-sulfonic acid.

Molecular Properties

Compound Namebutan-1-amine;butane-1-sulfonic acid
PubChem CID159596824
Molecular FormulaC8H21NO3S
Molecular Weight211.33 g/mol
Exact Mass211.12
IUPAC Namebutan-1-amine;butane-1-sulfonic acid
SMILESCCCCN.CCCCS(=O)(=O)O
InChIInChI=1S/C4H11N.C4H10O3S/c1-2-3-4-5;1-2-3-4-8(5,6)7/h2-5H2,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyMKYMTAIWSIHDNJ-UHFFFAOYSA-N
XLogP1.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 88791718
sodium;butane-1-sulfonic acid;hydroxide
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CID 172750944
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CID 174720864
acetic acid;butane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;butane-1-sulfonic acid?
The IUPAC name of butan-1-amine;butane-1-sulfonic acid (CID 159596824) is butan-1-amine;butane-1-sulfonic acid.
What is the SMILES notation for butan-1-amine;butane-1-sulfonic acid?
The canonical SMILES for butan-1-amine;butane-1-sulfonic acid is CCCCN.CCCCS(=O)(=O)O.
What is the InChIKey of butan-1-amine;butane-1-sulfonic acid?
The InChIKey is MKYMTAIWSIHDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C4H10O3S/c1-2-3-4-5;1-2-3-4-8(5,6)7/h2-5H2,1H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butan-1-amine;butane-1-sulfonic acid?
butan-1-amine;butane-1-sulfonic acid has a molecular weight of 211.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;butane-1-sulfonic acid is sourced from PubChem (CID 159596824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).