butane-1-sulfonate;1H-imidazol-3-ium

C7H14N2O3S — CID 87925728

IUPACbutane-1-sulfonate;1H-imidazol-3-ium
SMILESCCCCS(=O)(=O)[O-].c1c[nH+]c[nH]1
InChIInChI=1S/C4H10O3S.C3H4N2/c1-2-3-4-8(5,6)7;1-2-5-3-4-1/h2-4H2,1H3,(H,5,6,7);1-3H,(H,4,5)
InChIKeyRKJCSBMMTVNIBT-UHFFFAOYSA-N
MW206.27 g/mol
LogP0.16
Rot. Bonds3

About butane-1-sulfonate;1H-imidazol-3-ium

butane-1-sulfonate;1H-imidazol-3-ium (PubChem CID 87925728) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is butane-1-sulfonate;1H-imidazol-3-ium.

Molecular Properties

Compound Namebutane-1-sulfonate;1H-imidazol-3-ium
PubChem CID87925728
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Namebutane-1-sulfonate;1H-imidazol-3-ium
SMILESCCCCS(=O)(=O)[O-].c1c[nH+]c[nH]1
InChIInChI=1S/C4H10O3S.C3H4N2/c1-2-3-4-8(5,6)7;1-2-5-3-4-1/h2-4H2,1H3,(H,5,6,7);1-3H,(H,4,5)
InChIKeyRKJCSBMMTVNIBT-UHFFFAOYSA-N
XLogP0.16
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Px-12
CID 219104
1H-imidazole-2-sulfonamide
CID 21146476
2-(Methylsulfonyl)imidazole
CID 99390
Imidazole trifluoromethanesulfonate
CID 9837333
Imidazolium Trifluoromethanesulfonate
CID 15376521
Methanesulfonic acid--1H-imidazole (1/1)
CID 12911075
1H-Imidazole-2-sulfonyl chloride
CID 20041793
N,N-dimethyl-1H-imidazole-4-sulfonamide
CID 54593459
1H-Imidazole-2-sulfonyl chloride hydrochloride
CID 71302078
2-[[(2R)-butan-2-yl]disulfanyl]-1H-imidazole
CID 86308851
n-Butyl 2-imidazolyl disulfide
CID 132362
Dimethylsulfoxideimidazoletetrachlororuthenate(III)
CID 164388

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;1H-imidazol-3-ium?
The IUPAC name of butane-1-sulfonate;1H-imidazol-3-ium (CID 87925728) is butane-1-sulfonate;1H-imidazol-3-ium.
What is the SMILES notation for butane-1-sulfonate;1H-imidazol-3-ium?
The canonical SMILES for butane-1-sulfonate;1H-imidazol-3-ium is CCCCS(=O)(=O)[O-].c1c[nH+]c[nH]1.
What is the InChIKey of butane-1-sulfonate;1H-imidazol-3-ium?
The InChIKey is RKJCSBMMTVNIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C3H4N2/c1-2-3-4-8(5,6)7;1-2-5-3-4-1/h2-4H2,1H3,(H,5,6,7);1-3H,(H,4,5).
What are the key properties of butane-1-sulfonate;1H-imidazol-3-ium?
butane-1-sulfonate;1H-imidazol-3-ium has a molecular weight of 206.27 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;1H-imidazol-3-ium is sourced from PubChem (CID 87925728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).