ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one

C14H24O7S — CID 90863879

IUPACethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC.CCOC(=O)CS(=O)(=O)O.O=C1OC2CC3CC1C2C3
InChIInChI=1S/C8H10O2.C4H8O5S.C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;1-2-9-4(5)3-10(6,7)8;1-2/h4-7H,1-3H2;2-3H2,1H3,(H,6,7,8);1-2H3
InChIKeyMMNTWYDPEKXIFT-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.42
Rot. Bonds3

About ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one

ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 90863879) has the molecular formula C14H24O7S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Nameethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID90863879
Molecular FormulaC14H24O7S
Molecular Weight336.41 g/mol
Exact Mass336.12
IUPAC Nameethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC.CCOC(=O)CS(=O)(=O)O.O=C1OC2CC3CC1C2C3
InChIInChI=1S/C8H10O2.C4H8O5S.C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;1-2-9-4(5)3-10(6,7)8;1-2/h4-7H,1-3H2;2-3H2,1H3,(H,6,7,8);1-2H3
InChIKeyMMNTWYDPEKXIFT-UHFFFAOYSA-N
XLogP1.42
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxycarbonyl]propane-2-sulfonic acid
CID 57802177
1,1-Difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]ethanesulfonic acid
CID 87157577
1,1,1,2-Tetrafluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methoxy]propane-2-sulfonic acid
CID 87665218
3,3,3-Trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 89182117
1,1-Difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonic acid
CID 118530860
1,1-Difluoro-2-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxyethanesulfonic acid
CID 122416619
2-Fluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid
CID 122692821
3,3,3-Trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonic acid
CID 129061998
1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid
CID 146387715
[(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid
CID 18654644
4-(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonate
CID 59360408
4-(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
CID 59360409

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 90863879) is ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC.CCOC(=O)CS(=O)(=O)O.O=C1OC2CC3CC1C2C3.
What is the InChIKey of ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is MMNTWYDPEKXIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C4H8O5S.C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;1-2-9-4(5)3-10(6,7)8;1-2/h4-7H,1-3H2;2-3H2,1H3,(H,6,7,8);1-2H3.
What are the key properties of ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one?
ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 336.41 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 90863879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).