[4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C14H22O6S — CID 87407603

IUPAC[4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESC=COC(C)OC12CCC(CS(=O)(=O)O)(C(=O)C1)C2(C)C
InChIInChI=1S/C14H22O6S/c1-5-19-10(2)20-14-7-6-13(11(15)8-14,12(14,3)4)9-21(16,17)18/h5,10H,1,6-9H2,2-4H3,(H,16,17,18)
InChIKeyHOQHIDQWVCDZKD-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.91
Rot. Bonds6

About [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 87407603) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID87407603
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name[4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESC=COC(C)OC12CCC(CS(=O)(=O)O)(C(=O)C1)C2(C)C
InChIInChI=1S/C14H22O6S/c1-5-19-10(2)20-14-7-6-13(11(15)8-14,12(14,3)4)9-21(16,17)18/h5,10H,1,6-9H2,2-4H3,(H,16,17,18)
InChIKeyHOQHIDQWVCDZKD-UHFFFAOYSA-N
XLogP1.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 87407603) is [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is C=COC(C)OC12CCC(CS(=O)(=O)O)(C(=O)C1)C2(C)C.
What is the InChIKey of [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is HOQHIDQWVCDZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S/c1-5-19-10(2)20-14-7-6-13(11(15)8-14,12(14,3)4)9-21(16,17)18/h5,10H,1,6-9H2,2-4H3,(H,16,17,18).
What are the key properties of [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 318.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethenoxyethoxy)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 87407603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).