1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid

C11H17FO3S — CID 123809858

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
SMILESC=C(C)C(F)(C1CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C11H17FO3S/c1-7(2)11(12,16(13,14)15)10-6-8-3-4-9(10)5-8/h8-10H,1,3-6H2,2H3,(H,13,14,15)
InChIKeyGNFYTMMGRCHAIS-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.55
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid

1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid (PubChem CID 123809858) has the molecular formula C11H17FO3S and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
PubChem CID123809858
Molecular FormulaC11H17FO3S
Molecular Weight248.32 g/mol
Exact Mass248.09
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
SMILESC=C(C)C(F)(C1CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C11H17FO3S/c1-7(2)11(12,16(13,14)15)10-6-8-3-4-9(10)5-8/h8-10H,1,3-6H2,2H3,(H,13,14,15)
InChIKeyGNFYTMMGRCHAIS-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071111
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid
CID 89439705
2-(1,1-difluoroethyl)bicyclo[2.2.1]heptane
CID 68641749
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 58958840
2-(1,1,1-trifluoro-2-methylpropan-2-yl)bicyclo[2.2.1]heptane
CID 118360310
bicyclo[2.2.1]heptan-2-ol;methanesulfonic acid
CID 57358132
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940851

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid (CID 123809858) is 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid is C=C(C)C(F)(C1CC2CCC1C2)S(=O)(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid?
The InChIKey is GNFYTMMGRCHAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO3S/c1-7(2)11(12,16(13,14)15)10-6-8-3-4-9(10)5-8/h8-10H,1,3-6H2,2H3,(H,13,14,15).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid?
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid has a molecular weight of 248.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 123809858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).