2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium

C27H38F2O6S2 — CID 158144893

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21OS.C13H18F2O5S/c1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-7H,8-11H2,1-3H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyFUJWZVFYJARAIE-UHFFFAOYSA-M
MW560.73 g/mol
LogP4.88
Rot. Bonds5

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium (PubChem CID 158144893) has the molecular formula C27H38F2O6S2 and a molecular weight of 560.73 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium
PubChem CID158144893
Molecular FormulaC27H38F2O6S2
Molecular Weight560.73 g/mol
Exact Mass560.21
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21OS.C13H18F2O5S/c1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-7H,8-11H2,1-3H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyFUJWZVFYJARAIE-UHFFFAOYSA-M
XLogP4.88
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 54.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium (CID 158144893) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium is CC(C)(C)c1ccc([S+]2CCOCC2)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;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium?
The InChIKey is FUJWZVFYJARAIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21OS.C13H18F2O5S/c1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-7H,8-11H2,1-3H3;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;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium has a molecular weight of 560.73 g/mol, XLogP of 4.88, 5 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-difluoroethanesulfonate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium is sourced from PubChem (CID 158144893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).