2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol

C28H31F5O6S2 — CID 86662326

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C14H17F5O5S.C14H14OS/c15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2
InChIKeyAXGBYOMCZFBWQF-UHFFFAOYSA-N
MW622.67 g/mol
LogP6.13
Rot. Bonds5

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol (PubChem CID 86662326) has the molecular formula C28H31F5O6S2 and a molecular weight of 622.67 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol
PubChem CID86662326
Molecular FormulaC28H31F5O6S2
Molecular Weight622.67 g/mol
Exact Mass622.15
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C14H17F5O5S.C14H14OS/c15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2
InChIKeyAXGBYOMCZFBWQF-UHFFFAOYSA-N
XLogP6.13
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 56.13
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol (CID 86662326) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol?
The InChIKey is AXGBYOMCZFBWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O5S.C14H14OS/c15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol has a molecular weight of 622.67 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol is sourced from PubChem (CID 86662326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).