4-acetamidobutane-1-sulfonate

C6H12NO4S- — CID 21045154

IUPAC4-acetamidobutane-1-sulfonate
SMILESCC(=O)NCCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H13NO4S/c1-6(8)7-4-2-3-5-12(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11)/p-1
InChIKeyWXGVWYGZZMYHQX-UHFFFAOYSA-M
MW194.23 g/mol
LogP-0.55
Rot. Bonds5

About 4-acetamidobutane-1-sulfonate

4-acetamidobutane-1-sulfonate (PubChem CID 21045154) has the molecular formula C6H12NO4S- and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-acetamidobutane-1-sulfonate.

Molecular Properties

Compound Name4-acetamidobutane-1-sulfonate
PubChem CID21045154
Molecular FormulaC6H12NO4S-
Molecular Weight194.23 g/mol
Exact Mass194.05
IUPAC Name4-acetamidobutane-1-sulfonate
SMILESCC(=O)NCCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H13NO4S/c1-6(8)7-4-2-3-5-12(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11)/p-1
InChIKeyWXGVWYGZZMYHQX-UHFFFAOYSA-M
XLogP-0.55
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
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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Related Compounds

calcium 3-acetamidopropane-1-sulfonate
CID 21123437
zinc;bis(2-acetamidoethanesulfonate);dihydrate
CID 173024428
N-(3-acetamidopropyl)acetamide
CID 5147555
N-[4-(4-acetamidobutylcarbamoylamino)butyl]acetamide
CID 144980902
N-[4-(4-acetamidobutylamino)butyl]acetamide
CID 10332037
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate
CID 23718527
lithium 4-acetamidobutanoate
CID 23665991
N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
N-pentadecylacetamide
CID 12009452
calcium 3-(3-methylbutanoylamino)propane-1-sulfonate
CID 21180951

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobutane-1-sulfonate?
The IUPAC name of 4-acetamidobutane-1-sulfonate (CID 21045154) is 4-acetamidobutane-1-sulfonate.
What is the SMILES notation for 4-acetamidobutane-1-sulfonate?
The canonical SMILES for 4-acetamidobutane-1-sulfonate is CC(=O)NCCCCS(=O)(=O)[O-].
What is the InChIKey of 4-acetamidobutane-1-sulfonate?
The InChIKey is WXGVWYGZZMYHQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO4S/c1-6(8)7-4-2-3-5-12(9,10)11/h2-5H2,1H3,(H,7,8)(H,9,10,11)/p-1.
What are the key properties of 4-acetamidobutane-1-sulfonate?
4-acetamidobutane-1-sulfonate has a molecular weight of 194.23 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobutane-1-sulfonate is sourced from PubChem (CID 21045154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).