1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C30H30F8O7S2 — CID 86664295

IUPAC1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESFC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C1C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C16H16F3OS.C14H15F5O6S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)12-3-6-1-7(4-12)9(20)8(2-6)5-12/h1-2,5-8H,3-4,9-11H2;6-8,10H,1-5H2,(H,22,23,24)/q+1;/p-1
InChIKeyIPMJOPQPYTXKBQ-UHFFFAOYSA-M
MW718.68 g/mol
LogP6.55
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 86664295) has the molecular formula C30H30F8O7S2 and a molecular weight of 718.68 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID86664295
Molecular FormulaC30H30F8O7S2
Molecular Weight718.68 g/mol
Exact Mass718.13
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESFC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C1C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C16H16F3OS.C14H15F5O6S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)12-3-6-1-7(4-12)9(20)8(2-6)5-12/h1-2,5-8H,3-4,9-11H2;6-8,10H,1-5H2,(H,22,23,24)/q+1;/p-1
InChIKeyIPMJOPQPYTXKBQ-UHFFFAOYSA-M
XLogP6.55
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.68
LogP ≤ 56.55
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 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 86664295) is 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C1C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is IPMJOPQPYTXKBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16F3OS.C14H15F5O6S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)12-3-6-1-7(4-12)9(20)8(2-6)5-12/h1-2,5-8H,3-4,9-11H2;6-8,10H,1-5H2,(H,22,23,24)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 718.68 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 86664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).