2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid

C17H22O4S — CID 170316883

IUPAC2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid
SMILESC=CC12CCC(Cc3cc(C)ccc3S(=O)(=O)O)(CC1)CO2
InChIInChI=1S/C17H22O4S/c1-3-17-8-6-16(7-9-17,12-21-17)11-14-10-13(2)4-5-15(14)22(18,19)20/h3-5,10H,1,6-9,11-12H2,2H3,(H,18,19,20)
InChIKeyYMHHNZKZDNLNJS-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.30
Rot. Bonds4

About 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid

2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid (PubChem CID 170316883) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid
PubChem CID170316883
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid
SMILESC=CC12CCC(Cc3cc(C)ccc3S(=O)(=O)O)(CC1)CO2
InChIInChI=1S/C17H22O4S/c1-3-17-8-6-16(7-9-17,12-21-17)11-14-10-13(2)4-5-15(14)22(18,19)20/h3-5,10H,1,6-9,11-12H2,2H3,(H,18,19,20)
InChIKeyYMHHNZKZDNLNJS-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid
CID 172692128
2-[(1-cyanocyclopropyl)methyl]-4-methylbenzenesulfonic acid
CID 87411063
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
CID 141126417
azane;2-ethenyl-4-methylbenzenesulfonic acid
CID 173319527
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid (CID 170316883) is 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid is C=CC12CCC(Cc3cc(C)ccc3S(=O)(=O)O)(CC1)CO2.
What is the InChIKey of 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid?
The InChIKey is YMHHNZKZDNLNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-3-17-8-6-16(7-9-17,12-21-17)11-14-10-13(2)4-5-15(14)22(18,19)20/h3-5,10H,1,6-9,11-12H2,2H3,(H,18,19,20).
What are the key properties of 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid?
2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid has a molecular weight of 322.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethenyl-2-oxabicyclo[2.2.2]octan-4-yl)methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 170316883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).