4-formamidobutane-1-sulfonic acid

C5H11NO4S — CID 87328027

IUPAC4-formamidobutane-1-sulfonic acid
SMILESO=CNCCCCS(=O)(=O)O
InChIInChI=1S/C5H11NO4S/c7-5-6-3-1-2-4-11(8,9)10/h5H,1-4H2,(H,6,7)(H,8,9,10)
InChIKeyYJPHFUNIUIHAQQ-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.60
Rot. Bonds6

About 4-formamidobutane-1-sulfonic acid

4-formamidobutane-1-sulfonic acid (PubChem CID 87328027) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 4-formamidobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-formamidobutane-1-sulfonic acid
PubChem CID87328027
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name4-formamidobutane-1-sulfonic acid
SMILESO=CNCCCCS(=O)(=O)O
InChIInChI=1S/C5H11NO4S/c7-5-6-3-1-2-4-11(8,9)10/h5H,1-4H2,(H,6,7)(H,8,9,10)
InChIKeyYJPHFUNIUIHAQQ-UHFFFAOYSA-N
XLogP-0.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(ethenylamino)propane-1-sulfonic acid
CID 154323787
octane-1,8-disulfonic acid
CID 18172926
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
2-(16-sulfohexadecylamino)acetic acid
CID 22833417
CID 88853027
CID 88853027
4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid
CID 166752746

Frequently Asked Questions

What is the IUPAC name of 4-formamidobutane-1-sulfonic acid?
The IUPAC name of 4-formamidobutane-1-sulfonic acid (CID 87328027) is 4-formamidobutane-1-sulfonic acid.
What is the SMILES notation for 4-formamidobutane-1-sulfonic acid?
The canonical SMILES for 4-formamidobutane-1-sulfonic acid is O=CNCCCCS(=O)(=O)O.
What is the InChIKey of 4-formamidobutane-1-sulfonic acid?
The InChIKey is YJPHFUNIUIHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c7-5-6-3-1-2-4-11(8,9)10/h5H,1-4H2,(H,6,7)(H,8,9,10).
What are the key properties of 4-formamidobutane-1-sulfonic acid?
4-formamidobutane-1-sulfonic acid has a molecular weight of 181.21 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamidobutane-1-sulfonic acid is sourced from PubChem (CID 87328027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).