1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium

C32H26F2O5S2 — CID 158053482

IUPAC1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-15H;1-7H,8-9H2,(H,18,19,20)/q+1;/p-1
InChIKeyFJTLLDHKYRSXFM-UHFFFAOYSA-M
MW592.69 g/mol
LogP6.85
Rot. Bonds8

About 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 158053482) has the molecular formula C32H26F2O5S2 and a molecular weight of 592.69 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID158053482
Molecular FormulaC32H26F2O5S2
Molecular Weight592.69 g/mol
Exact Mass592.12
IUPAC Name1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-15H;1-7H,8-9H2,(H,18,19,20)/q+1;/p-1
InChIKeyFJTLLDHKYRSXFM-UHFFFAOYSA-M
XLogP6.85
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.85
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 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium (CID 158053482) is 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium is O=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is FJTLLDHKYRSXFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-15H;1-7H,8-9H2,(H,18,19,20)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 592.69 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 158053482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).