2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium

C31H31F2O7S2+ — CID 87529826

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
SMILESC=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2
InChIInChI=1S/C21H17O2S.C10H14F2O5S/c1-2-21(22)23-17-13-15-20(16-14-17)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h2-16H,1H2;6-8H,1-5H2,(H,14,15,16)/q+1;
InChIKeyVDGMWFAAHQNJNS-UHFFFAOYSA-N
MW617.71 g/mol
LogP6.32
Rot. Bonds9

About 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium (PubChem CID 87529826) has the molecular formula C31H31F2O7S2+ and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
PubChem CID87529826
Molecular FormulaC31H31F2O7S2+
Molecular Weight617.71 g/mol
Exact Mass617.15
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
SMILESC=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CC2CCC1C2
InChIInChI=1S/C21H17O2S.C10H14F2O5S/c1-2-21(22)23-17-13-15-20(16-14-17)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h2-16H,1H2;6-8H,1-5H2,(H,14,15,16)/q+1;
InChIKeyVDGMWFAAHQNJNS-UHFFFAOYSA-N
XLogP6.32
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium (CID 87529826) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium is C=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The InChIKey is VDGMWFAAHQNJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17O2S.C10H14F2O5S/c1-2-21(22)23-17-13-15-20(16-14-17)24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;11-10(12,18(14,15)16)5-17-9(13)8-4-6-1-2-7(8)3-6/h2-16H,1H2;6-8H,1-5H2,(H,14,15,16)/q+1;.
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium has a molecular weight of 617.71 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium is sourced from PubChem (CID 87529826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).