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

C26H34F2O6S2 — CID 87614793

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
SMILESCc1ccc(CCC23CCC[S+]2O3)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H18F2O5S.C13H17OS/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-11-3-5-12(6-4-11)7-9-13-8-2-10-15(13)14-13/h8-10H,1-7H2,(H,17,18,19);3-6H,2,7-10H2,1H3/q;+1/p-1
InChIKeyNWPKAECXMHKOGH-UHFFFAOYSA-M
MW544.68 g/mol
LogP4.87
Rot. Bonds7

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

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane (PubChem CID 87614793) has the molecular formula C26H34F2O6S2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
PubChem CID87614793
Molecular FormulaC26H34F2O6S2
Molecular Weight544.68 g/mol
Exact Mass544.18
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
SMILESCc1ccc(CCC23CCC[S+]2O3)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H18F2O5S.C13H17OS/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-11-3-5-12(6-4-11)7-9-13-8-2-10-15(13)14-13/h8-10H,1-7H2,(H,17,18,19);3-6H,2,7-10H2,1H3/q;+1/p-1
InChIKeyNWPKAECXMHKOGH-UHFFFAOYSA-M
XLogP4.87
TPSA96.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.87
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-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane (CID 87614793) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)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-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane is Cc1ccc(CCC23CCC[S+]2O3)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane?
The InChIKey is NWPKAECXMHKOGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O5S.C13H17OS/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-11-3-5-12(6-4-11)7-9-13-8-2-10-15(13)14-13/h8-10H,1-7H2,(H,17,18,19);3-6H,2,7-10H2,1H3/q;+1/p-1.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane has a molecular weight of 544.68 g/mol, XLogP of 4.87, 7 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-methylphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane is sourced from PubChem (CID 87614793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).