ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium

C39H50F2O7S2 — CID 159860521

IUPACethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium
SMILESC.C.CC.CC.CC.O=C(OCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H10F2O7S.3C2H6.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,23-22-21-18)12(17)20-7-19-11-6-2-3-8-9(11)4-1-5-10(8)16;3*1-2;;/h1-15H;1-6,16,18H,7H2;3*1-2H3;2*1H4/q+1;;;;;;/p-1
InChIKeyNRBUFNMOCBJMHW-UHFFFAOYSA-M
MW732.95 g/mol
LogP11.02
Rot. Bonds10

About ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium

ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium (PubChem CID 159860521) has the molecular formula C39H50F2O7S2 and a molecular weight of 732.95 g/mol. Its IUPAC name is ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium.

Molecular Properties

Compound Nameethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium
PubChem CID159860521
Molecular FormulaC39H50F2O7S2
Molecular Weight732.95 g/mol
Exact Mass732.30
IUPAC Nameethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium
SMILESC.C.CC.CC.CC.O=C(OCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H10F2O7S.3C2H6.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,23-22-21-18)12(17)20-7-19-11-6-2-3-8-9(11)4-1-5-10(8)16;3*1-2;;/h1-15H;1-6,16,18H,7H2;3*1-2H3;2*1H4/q+1;;;;;;/p-1
InChIKeyNRBUFNMOCBJMHW-UHFFFAOYSA-M
XLogP11.02
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium?
The IUPAC name of ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium (CID 159860521) is ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium.
What is the SMILES notation for ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium?
The canonical SMILES for ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium is C.C.CC.CC.CC.O=C(OCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium?
The InChIKey is NRBUFNMOCBJMHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C13H10F2O7S.3C2H6.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,23-22-21-18)12(17)20-7-19-11-6-2-3-8-9(11)4-1-5-10(8)16;3*1-2;;/h1-15H;1-6,16,18H,7H2;3*1-2H3;2*1H4/q+1;;;;;;/p-1.
What are the key properties of ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium?
ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium has a molecular weight of 732.95 g/mol, XLogP of 11.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium is sourced from PubChem (CID 159860521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).