2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid

C10H14O6S — CID 129061739

IUPAC2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CC2CC1C1OC21
InChIInChI=1S/C10H14O6S/c11-10(15-1-2-17(12,13)14)7-4-5-3-6(7)9-8(5)16-9/h5-9H,1-4H2,(H,12,13,14)
InChIKeyISPFGQYKNJNPMM-UHFFFAOYSA-N
MW262.28 g/mol
LogP-0.16
Rot. Bonds4

About 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid

2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid (PubChem CID 129061739) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
PubChem CID129061739
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CC2CC1C1OC21
InChIInChI=1S/C10H14O6S/c11-10(15-1-2-17(12,13)14)7-4-5-3-6(7)9-8(5)16-9/h5-9H,1-4H2,(H,12,13,14)
InChIKeyISPFGQYKNJNPMM-UHFFFAOYSA-N
XLogP-0.16
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 21305620
3-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 59360493
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 163984291
2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate
CID 146582336
2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 88981064
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 129061911
ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20525052
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid
CID 159955661
2-(2-oxooxolane-3-carbonyl)oxyethanesulfonic acid
CID 163626928

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid (CID 129061739) is 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid is O=C(OCCS(=O)(=O)O)C1CC2CC1C1OC21.
What is the InChIKey of 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid?
The InChIKey is ISPFGQYKNJNPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S/c11-10(15-1-2-17(12,13)14)7-4-5-3-6(7)9-8(5)16-9/h5-9H,1-4H2,(H,12,13,14).
What are the key properties of 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid?
2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid has a molecular weight of 262.28 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 129061739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).