2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane

C29H32F2O5S2 — CID 87656005

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
SMILESCS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2
InChIInChI=1S/C19H18S.C10H14F2O5S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h2-16H,1H3;6-8H,1-5H2,(H,14,15,16)
InChIKeyFJBYADWOUUVADN-UHFFFAOYSA-N
MW562.70 g/mol
LogP7.04
Rot. Bonds7

About 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane (PubChem CID 87656005) has the molecular formula C29H32F2O5S2 and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
PubChem CID87656005
Molecular FormulaC29H32F2O5S2
Molecular Weight562.70 g/mol
Exact Mass562.17
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
SMILESCS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2
InChIInChI=1S/C19H18S.C10H14F2O5S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h2-16H,1H3;6-8H,1-5H2,(H,14,15,16)
InChIKeyFJBYADWOUUVADN-UHFFFAOYSA-N
XLogP7.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane with MolForge

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Related Compounds

prop-2-enoic acid;2,2,2-trifluoroethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 158249913
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 166978115
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane
CID 171922847
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane
CID 163297766
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98706899
N-(3-methylsulfonylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
CID 71890926

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane (CID 87656005) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane is CS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane?
The InChIKey is FJBYADWOUUVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18S.C10H14F2O5S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h2-16H,1H3;6-8H,1-5H2,(H,14,15,16).
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane has a molecular weight of 562.70 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane is sourced from PubChem (CID 87656005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).