2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)

C117H111F2O20S12+3 — CID 157389146

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium) (PubChem CID 157389146) has the molecular formula C117H111F2O20S12+3 and a molecular weight of 2259.95 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)
• PubChem CID: 157389146
• Molecular Formula: C117H111F2O20S12+3
• Molecular Weight: 2259.95 g/mol
• Exact Mass: 2257.43
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)
• SMILES: O=C(CS(=O)(=O)[O-])Oc1ccc([S+]2CCCC2)c2ccccc12.O=C(CS(=O)(=O)[O-])SCc1cc([S+](c2ccccc2)c2ccccc2)co1.O=C(CS(=O)(=O)[O-])SCc1cc([S+](c2ccccc2)c2ccccc2)co1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1
• InChI: InChI=1S/2C19H16O5S3.2C18H15S.C16H16O5S2.C14H15S.C13H18F2O5S/c2*20-19(14-27(21,22)23)25-13-15-11-18(12-24-15)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(11-23(18,19)20)21-14-7-8-15(22-9-3-4-10-22)13-6-2-1-5-12(13)14;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2*1-12H,13-14H2;2*1-15H;1-2,5-8H,3-4,9-11H2;1-2,5-9H,3-4,10-11H2;8-10H,1-7H2,(H,17,18,19)/q;;2*+1;;+1
• InChIKey: BLUDNLABQMWZKQ-UHFFFAOYSA-N
• XLogP: 24.82
• TPSA: 338.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.95
LogP ≤ 5	24.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium) (CID 157389146) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium) is O=C(CS(=O)(=O)[O-])Oc1ccc([S+]2CCCC2)c2ccccc12.O=C(CS(=O)(=O)[O-])SCc1cc([S+](c2ccccc2)c2ccccc2)co1.O=C(CS(=O)(=O)[O-])SCc1cc([S+](c2ccccc2)c2ccccc2)co1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)?

The InChIKey is BLUDNLABQMWZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16O5S3.2C18H15S.C16H16O5S2.C14H15S.C13H18F2O5S/c2*20-19(14-27(21,22)23)25-13-15-11-18(12-24-15)26(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(11-23(18,19)20)21-14-7-8-15(22-9-3-4-10-22)13-6-2-1-5-12(13)14;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2*1-12H,13-14H2;2*1-15H;1-2,5-8H,3-4,9-11H2;1-2,5-9H,3-4,10-11H2;8-10H,1-7H2,(H,17,18,19)/q;;2*+1;;+1;.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium) has a molecular weight of 2259.95 g/mol, XLogP of 24.82, 29 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 157389146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).