methyl butane-1-sulfonate;oxathiolane 2,2-dioxide

C8H18O6S2 — CID 162195351

IUPACmethyl butane-1-sulfonate;oxathiolane 2,2-dioxide
SMILESCCCCS(=O)(=O)OC.O=S1(=O)CCCO1
InChIInChI=1S/C5H12O3S.C3H6O3S/c1-3-4-5-9(6,7)8-2;4-7(5)3-1-2-6-7/h3-5H2,1-2H3;1-3H2
InChIKeyZQWAHYZPXKUOMO-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.50
Rot. Bonds4

About methyl butane-1-sulfonate;oxathiolane 2,2-dioxide

methyl butane-1-sulfonate;oxathiolane 2,2-dioxide (PubChem CID 162195351) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl butane-1-sulfonate;oxathiolane 2,2-dioxide.

Molecular Properties

Compound Namemethyl butane-1-sulfonate;oxathiolane 2,2-dioxide
PubChem CID162195351
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Namemethyl butane-1-sulfonate;oxathiolane 2,2-dioxide
SMILESCCCCS(=O)(=O)OC.O=S1(=O)CCCO1
InChIInChI=1S/C5H12O3S.C3H6O3S/c1-3-4-5-9(6,7)8-2;4-7(5)3-1-2-6-7/h3-5H2,1-2H3;1-3H2
InChIKeyZQWAHYZPXKUOMO-UHFFFAOYSA-N
XLogP0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide
CID 162059409
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CID 158132781
1-oxa-2λ6-thiacyclooctadecane 2,2-dioxide
CID 154094068
1-butylsulfonylbutane;thiolane 1,1-dioxide
CID 170346505
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CID 59109575
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propyl butane-1-sulfonate
CID 12843900
N,N-dimethyl-3-trimethoxysilylpropan-1-amine;3-[dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate;oxathiolane 2,2-dioxide;sulfanylideneborinothioic acid
CID 159953003
[ethyl(dimethyl)silyl] butane-1-sulfonate
CID 91419069
benzene;methane;oxathiolane 2,2-dioxide;3-phenylpropane-1-sulfonic acid;trichloroalumane
CID 157389103
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CID 175424220
tridecyl tridecane-1-sulfonate
CID 123645713

Frequently Asked Questions

What is the IUPAC name of methyl butane-1-sulfonate;oxathiolane 2,2-dioxide?
The IUPAC name of methyl butane-1-sulfonate;oxathiolane 2,2-dioxide (CID 162195351) is methyl butane-1-sulfonate;oxathiolane 2,2-dioxide.
What is the SMILES notation for methyl butane-1-sulfonate;oxathiolane 2,2-dioxide?
The canonical SMILES for methyl butane-1-sulfonate;oxathiolane 2,2-dioxide is CCCCS(=O)(=O)OC.O=S1(=O)CCCO1.
What is the InChIKey of methyl butane-1-sulfonate;oxathiolane 2,2-dioxide?
The InChIKey is ZQWAHYZPXKUOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S.C3H6O3S/c1-3-4-5-9(6,7)8-2;4-7(5)3-1-2-6-7/h3-5H2,1-2H3;1-3H2.
What are the key properties of methyl butane-1-sulfonate;oxathiolane 2,2-dioxide?
methyl butane-1-sulfonate;oxathiolane 2,2-dioxide has a molecular weight of 274.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl butane-1-sulfonate;oxathiolane 2,2-dioxide is sourced from PubChem (CID 162195351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).