ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)

C96H136F6O18S6 — CID 158336630

IUPACethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.O=C(OCC1CCC(CO)CC1)C(F)(F)SOO[O-].O=C(OCCCCCCCCO)C(F)(F)SOO[O-].O=C(OCCO)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C10H16F2O6S.C10H18F2O6S.C4H6F2O6S.9C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,19-18-17-15)9(14)16-6-8-3-1-7(5-13)2-4-8;11-10(12,19-18-17-15)9(14)16-8-6-4-2-1-3-5-7-13;5-4(6,13-12-11-9)3(8)10-2-1-7;9*1-2/h3*1-15H;7-8,13,15H,1-6H2;13,15H,1-8H2;7,9H,1-2H2;9*1-2H3/q3*+1;;;;;;;;;;;;/p-3
InChIKeyGQQVJHWQQOGGCV-UHFFFAOYSA-K
MW1884.52 g/mol
LogP24.69
Rot. Bonds34

About ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)

ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium) (PubChem CID 158336630) has the molecular formula C96H136F6O18S6 and a molecular weight of 1884.52 g/mol. Its IUPAC name is ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium).

Molecular Properties

Compound Nameethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)
PubChem CID158336630
Molecular FormulaC96H136F6O18S6
Molecular Weight1884.52 g/mol
Exact Mass1882.80
IUPAC Nameethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.O=C(OCC1CCC(CO)CC1)C(F)(F)SOO[O-].O=C(OCCCCCCCCO)C(F)(F)SOO[O-].O=C(OCCO)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C10H16F2O6S.C10H18F2O6S.C4H6F2O6S.9C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,19-18-17-15)9(14)16-6-8-3-1-7(5-13)2-4-8;11-10(12,19-18-17-15)9(14)16-8-6-4-2-1-3-5-7-13;5-4(6,13-12-11-9)3(8)10-2-1-7;9*1-2/h3*1-15H;7-8,13,15H,1-6H2;13,15H,1-8H2;7,9H,1-2H2;9*1-2H3/q3*+1;;;;;;;;;;;;/p-3
InChIKeyGQQVJHWQQOGGCV-UHFFFAOYSA-K
XLogP24.69
TPSA264.15 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001884.52
LogP ≤ 524.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)?
The IUPAC name of ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium) (CID 158336630) is ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium).
What is the SMILES notation for ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)?
The canonical SMILES for ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium) is CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C(OCC1CCC(CO)CC1)C(F)(F)SOO[O-].O=C(OCCCCCCCCO)C(F)(F)SOO[O-].O=C(OCCO)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)?
The InChIKey is GQQVJHWQQOGGCV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15S.C10H16F2O6S.C10H18F2O6S.C4H6F2O6S.9C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,19-18-17-15)9(14)16-6-8-3-1-7(5-13)2-4-8;11-10(12,19-18-17-15)9(14)16-8-6-4-2-1-3-5-7-13;5-4(6,13-12-11-9)3(8)10-2-1-7;9*1-2/h3*1-15H;7-8,13,15H,1-6H2;13,15H,1-8H2;7,9H,1-2H2;9*1-2H3/q3*+1;;;;;;;;;;;;/p-3.
What are the key properties of ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)?
ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium) has a molecular weight of 1884.52 g/mol, XLogP of 24.69, 34 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium) is sourced from PubChem (CID 158336630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).