2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium

C31H34F2O5S2 — CID 87123440

IUPAC2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium
SMILESC=O.O=S(=O)([O-])C(F)(F)COC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H18F2O4S.CH2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,19(15,16)17)7-18-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2/h1-15H;8-10H,1-7H2,(H,15,16,17);1H2/q+1;;/p-1
InChIKeyLYVXHXNGNYAPMF-UHFFFAOYSA-M
MW588.74 g/mol
LogP6.71
Rot. Bonds7

About 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium

2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium (PubChem CID 87123440) has the molecular formula C31H34F2O5S2 and a molecular weight of 588.74 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium.

Molecular Properties

Compound Name2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium
PubChem CID87123440
Molecular FormulaC31H34F2O5S2
Molecular Weight588.74 g/mol
Exact Mass588.18
IUPAC Name2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium
SMILESC=O.O=S(=O)([O-])C(F)(F)COC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H18F2O4S.CH2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,19(15,16)17)7-18-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2/h1-15H;8-10H,1-7H2,(H,15,16,17);1H2/q+1;;/p-1
InChIKeyLYVXHXNGNYAPMF-UHFFFAOYSA-M
XLogP6.71
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium?
The IUPAC name of 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium (CID 87123440) is 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium.
What is the SMILES notation for 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium?
The canonical SMILES for 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium is C=O.O=S(=O)([O-])C(F)(F)COC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium?
The InChIKey is LYVXHXNGNYAPMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C12H18F2O4S.CH2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,19(15,16)17)7-18-11-4-8-1-9(5-11)3-10(2-8)6-11;1-2/h1-15H;8-10H,1-7H2,(H,15,16,17);1H2/q+1;;/p-1.
What are the key properties of 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium?
2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium has a molecular weight of 588.74 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium is sourced from PubChem (CID 87123440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).