2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane

C31H36F2O6S2 — CID 87614179

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc(-c2ccc(CCC34CCC[S+]3O4)cc2)cc1
InChIInChI=1S/C18H19OS.C13H18F2O5S/c1-2-5-16(6-3-1)17-9-7-15(8-10-17)11-13-18-12-4-14-20(18)19-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-3,5-10H,4,11-14H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyYMFRFMWSKVRLBX-UHFFFAOYSA-M
MW606.75 g/mol
LogP6.22
Rot. Bonds8

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane (PubChem CID 87614179) has the molecular formula C31H36F2O6S2 and a molecular weight of 606.75 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
PubChem CID87614179
Molecular FormulaC31H36F2O6S2
Molecular Weight606.75 g/mol
Exact Mass606.19
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc(-c2ccc(CCC34CCC[S+]3O4)cc2)cc1
InChIInChI=1S/C18H19OS.C13H18F2O5S/c1-2-5-16(6-3-1)17-9-7-15(8-10-17)11-13-18-12-4-14-20(18)19-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-3,5-10H,4,11-14H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyYMFRFMWSKVRLBX-UHFFFAOYSA-M
XLogP6.22
TPSA96.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane (CID 87614179) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc(-c2ccc(CCC34CCC[S+]3O4)cc2)cc1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane?
The InChIKey is YMFRFMWSKVRLBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19OS.C13H18F2O5S/c1-2-5-16(6-3-1)17-9-7-15(8-10-17)11-13-18-12-4-14-20(18)19-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-3,5-10H,4,11-14H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane has a molecular weight of 606.75 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-phenylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane is sourced from PubChem (CID 87614179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).