2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C30H42F2O7S2 — CID 159294201

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25O2S.C13H18F2O5S/c1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyLAMWBOYJEDXMBA-UHFFFAOYSA-M
MW616.79 g/mol
LogP5.12
Rot. Bonds7

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 159294201) has the molecular formula C30H42F2O7S2 and a molecular weight of 616.79 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
PubChem CID159294201
Molecular FormulaC30H42F2O7S2
Molecular Weight616.79 g/mol
Exact Mass616.23
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
SMILESCc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25O2S.C13H18F2O5S/c1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyLAMWBOYJEDXMBA-UHFFFAOYSA-M
XLogP5.12
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 159294201) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
The InChIKey is LAMWBOYJEDXMBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25O2S.C13H18F2O5S/c1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h5-8,16H,9-12H2,1-4H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 616.79 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 159294201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).