1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)

C116H108F8O24S8 — CID 160512231

IUPAC1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
SMILESCCCC(O)CCOC(=O)C(F)(F)S(=O)(=O)[O-].O=C(OCCCCCCO)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C14H12F2O7S.C14H12F2O5S.2C8H14F2O6S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,24(19,20)21)13(18)23-8-7-22-12-6-2-3-9-10(12)4-1-5-11(9)17;15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11;1-2-3-6(11)4-5-16-7(12)8(9,10)17(13,14)15;9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5-11/h4*1-15H;1-6,17H,7-8H2,(H,19,20,21);1-7H,8-9H2,(H,18,19,20);6,11H,2-5H2,1H3,(H,13,14,15);11H,1-6H2,(H,13,14,15)/q4*+1;;;;/p-4
InChIKeyQTEQYSAQMQGLPS-UHFFFAOYSA-J
MW2294.64 g/mol
LogP23.24
Rot. Bonds38

About 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)

1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 160512231) has the molecular formula C116H108F8O24S8 and a molecular weight of 2294.64 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
PubChem CID160512231
Molecular FormulaC116H108F8O24S8
Molecular Weight2294.64 g/mol
Exact Mass2292.49
IUPAC Name1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
SMILESCCCC(O)CCOC(=O)C(F)(F)S(=O)(=O)[O-].O=C(OCCCCCCO)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C14H12F2O7S.C14H12F2O5S.2C8H14F2O6S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,24(19,20)21)13(18)23-8-7-22-12-6-2-3-9-10(12)4-1-5-11(9)17;15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11;1-2-3-6(11)4-5-16-7(12)8(9,10)17(13,14)15;9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5-11/h4*1-15H;1-6,17H,7-8H2,(H,19,20,21);1-7H,8-9H2,(H,18,19,20);6,11H,2-5H2,1H3,(H,13,14,15);11H,1-6H2,(H,13,14,15)/q4*+1;;;;/p-4
InChIKeyQTEQYSAQMQGLPS-UHFFFAOYSA-J
XLogP23.24
TPSA403.92 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002294.64
LogP ≤ 523.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The IUPAC name of 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (CID 160512231) is 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) is CCCC(O)CCOC(=O)C(F)(F)S(=O)(=O)[O-].O=C(OCCCCCCO)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The InChIKey is QTEQYSAQMQGLPS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H15S.C14H12F2O7S.C14H12F2O5S.2C8H14F2O6S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,24(19,20)21)13(18)23-8-7-22-12-6-2-3-9-10(12)4-1-5-11(9)17;15-14(16,22(18,19)20)13(17)21-9-8-11-6-3-5-10-4-1-2-7-12(10)11;1-2-3-6(11)4-5-16-7(12)8(9,10)17(13,14)15;9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5-11/h4*1-15H;1-6,17H,7-8H2,(H,19,20,21);1-7H,8-9H2,(H,18,19,20);6,11H,2-5H2,1H3,(H,13,14,15);11H,1-6H2,(H,13,14,15)/q4*+1;;;;/p-4.
What are the key properties of 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2294.64 g/mol, XLogP of 23.24, 38 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 160512231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).