butane-1-sulfonic acid;1-octylpyrrolidin-2-one

C16H33NO4S — CID 174526304

IUPACbutane-1-sulfonic acid;1-octylpyrrolidin-2-one
SMILESCCCCCCCCN1CCCC1=O.CCCCS(=O)(=O)O
InChIInChI=1S/C12H23NO.C4H10O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14;1-2-3-4-8(5,6)7/h2-11H2,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyZXBXACNCSAUWNU-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.64
Rot. Bonds10

About butane-1-sulfonic acid;1-octylpyrrolidin-2-one

butane-1-sulfonic acid;1-octylpyrrolidin-2-one (PubChem CID 174526304) has the molecular formula C16H33NO4S and a molecular weight of 335.51 g/mol. Its IUPAC name is butane-1-sulfonic acid;1-octylpyrrolidin-2-one.

Molecular Properties

Compound Namebutane-1-sulfonic acid;1-octylpyrrolidin-2-one
PubChem CID174526304
Molecular FormulaC16H33NO4S
Molecular Weight335.51 g/mol
Exact Mass335.21
IUPAC Namebutane-1-sulfonic acid;1-octylpyrrolidin-2-one
SMILESCCCCCCCCN1CCCC1=O.CCCCS(=O)(=O)O
InChIInChI=1S/C12H23NO.C4H10O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14;1-2-3-4-8(5,6)7/h2-11H2,1H3;2-4H2,1H3,(H,5,6,7)
InChIKeyZXBXACNCSAUWNU-UHFFFAOYSA-N
XLogP3.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2-oxopyrrolidin-1-yl)propane-1-sulfonic acid
CID 129048427
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
sodium;2-[dodecanoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid;hydride
CID 173388135
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid
CID 57135892
1-decylpyrrolidin-2-one;1-dodecylpyrrolidin-2-one;1-heptylpyrrolidin-2-one;1-hexylpyrrolidin-2-one;1-methylazepan-2-one;1-nonylpyrrolidin-2-one;1-octylpyrrolidin-2-one;1-propylazepan-2-one
CID 173181742
1-(22-hydroxydocosyl)pyrrolidin-2-one
CID 151557638
trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
CID 67875856
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;1-octylpyrrolidin-2-one?
The IUPAC name of butane-1-sulfonic acid;1-octylpyrrolidin-2-one (CID 174526304) is butane-1-sulfonic acid;1-octylpyrrolidin-2-one.
What is the SMILES notation for butane-1-sulfonic acid;1-octylpyrrolidin-2-one?
The canonical SMILES for butane-1-sulfonic acid;1-octylpyrrolidin-2-one is CCCCCCCCN1CCCC1=O.CCCCS(=O)(=O)O.
What is the InChIKey of butane-1-sulfonic acid;1-octylpyrrolidin-2-one?
The InChIKey is ZXBXACNCSAUWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C4H10O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14;1-2-3-4-8(5,6)7/h2-11H2,1H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butane-1-sulfonic acid;1-octylpyrrolidin-2-one?
butane-1-sulfonic acid;1-octylpyrrolidin-2-one has a molecular weight of 335.51 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;1-octylpyrrolidin-2-one is sourced from PubChem (CID 174526304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).