2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium

C32H39F5O6S2 — CID 87339598

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium
SMILESCCCCOC1CC[S+](c2cccc3ccccc23)C1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23OS.C14H17F5O5S/c1-2-3-12-19-16-11-13-20(14-16)18-10-6-8-15-7-4-5-9-17(15)18;15-13(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/h4-10,16H,2-3,11-14H2,1H3;7-10H,1-6H2,(H,21,22,23)/q+1;/p-1
InChIKeyQMLIZUADJJCPCO-UHFFFAOYSA-M
MW678.78 g/mol
LogP7.22
Rot. Bonds9

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium (PubChem CID 87339598) has the molecular formula C32H39F5O6S2 and a molecular weight of 678.78 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium
PubChem CID87339598
Molecular FormulaC32H39F5O6S2
Molecular Weight678.78 g/mol
Exact Mass678.21
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium
SMILESCCCCOC1CC[S+](c2cccc3ccccc23)C1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23OS.C14H17F5O5S/c1-2-3-12-19-16-11-13-20(14-16)18-10-6-8-15-7-4-5-9-17(15)18;15-13(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/h4-10,16H,2-3,11-14H2,1H3;7-10H,1-6H2,(H,21,22,23)/q+1;/p-1
InChIKeyQMLIZUADJJCPCO-UHFFFAOYSA-M
XLogP7.22
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;3-butoxy-1-naphthalen-1-ylthiolan-1-ium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium (CID 87339598) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium is CCCCOC1CC[S+](c2cccc3ccccc23)C1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium?
The InChIKey is QMLIZUADJJCPCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C14H17F5O5S/c1-2-3-12-19-16-11-13-20(14-16)18-10-6-8-15-7-4-5-9-17(15)18;15-13(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/h4-10,16H,2-3,11-14H2,1H3;7-10H,1-6H2,(H,21,22,23)/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium has a molecular weight of 678.78 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 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;3-butoxy-1-naphthalen-1-ylthiolan-1-ium is sourced from PubChem (CID 87339598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).