4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)

C112H124F4O16S6 — CID 159726965

IUPAC4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)
SMILESCC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)c1ccc(COCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OCCCCCCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OCCOCCc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H26F4O5S.2C20H26O5S.2C18H15S.C14H19OS/c1-3-14(2)15-8-10-16(11-9-15)30-12-6-4-5-7-13-31-21-17(23)19(25)22(32(27,28)29)20(26)18(21)24;1-3-16(2)18-6-8-19(9-7-18)25-15-14-24-13-12-17-4-10-20(11-5-17)26(21,22)23;1-3-16(2)18-7-5-17(6-8-18)15-24-13-4-14-25-19-9-11-20(12-10-19)26(21,22)23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12/h8-11,14H,3-7,12-13H2,1-2H3,(H,27,28,29);4-11,16H,3,12-15H2,1-2H3,(H,21,22,23);5-12,16H,3-4,13-15H2,1-2H3,(H,21,22,23);2*1-15H;3-5,8-9H,6-7,10-11H2,1-2H3/q;;;3*+1/p-3
InChIKeyNATIHBUURFCAIT-UHFFFAOYSA-K
MW1994.60 g/mol
LogP26.14
Rot. Bonds41

About 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)

4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium) (PubChem CID 159726965) has the molecular formula C112H124F4O16S6 and a molecular weight of 1994.60 g/mol. Its IUPAC name is 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium).

Molecular Properties

Compound Name4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)
PubChem CID159726965
Molecular FormulaC112H124F4O16S6
Molecular Weight1994.60 g/mol
Exact Mass1992.71
IUPAC Name4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)
SMILESCC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)c1ccc(COCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OCCCCCCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OCCOCCc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H26F4O5S.2C20H26O5S.2C18H15S.C14H19OS/c1-3-14(2)15-8-10-16(11-9-15)30-12-6-4-5-7-13-31-21-17(23)19(25)22(32(27,28)29)20(26)18(21)24;1-3-16(2)18-6-8-19(9-7-18)25-15-14-24-13-12-17-4-10-20(11-5-17)26(21,22)23;1-3-16(2)18-7-5-17(6-8-18)15-24-13-4-14-25-19-9-11-20(12-10-19)26(21,22)23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12/h8-11,14H,3-7,12-13H2,1-2H3,(H,27,28,29);4-11,16H,3,12-15H2,1-2H3,(H,21,22,23);5-12,16H,3-4,13-15H2,1-2H3,(H,21,22,23);2*1-15H;3-5,8-9H,6-7,10-11H2,1-2H3/q;;;3*+1/p-3
InChIKeyNATIHBUURFCAIT-UHFFFAOYSA-K
XLogP26.14
TPSA244.05 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds41
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.60
LogP ≤ 526.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)?
The IUPAC name of 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium) (CID 159726965) is 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium).
What is the SMILES notation for 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)?
The canonical SMILES for 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium) is CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)c1ccc(COCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OCCCCCCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OCCOCCc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)?
The InChIKey is NATIHBUURFCAIT-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H26F4O5S.2C20H26O5S.2C18H15S.C14H19OS/c1-3-14(2)15-8-10-16(11-9-15)30-12-6-4-5-7-13-31-21-17(23)19(25)22(32(27,28)29)20(26)18(21)24;1-3-16(2)18-6-8-19(9-7-18)25-15-14-24-13-12-17-4-10-20(11-5-17)26(21,22)23;1-3-16(2)18-7-5-17(6-8-18)15-24-13-4-14-25-19-9-11-20(12-10-19)26(21,22)23;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12/h8-11,14H,3-7,12-13H2,1-2H3,(H,27,28,29);4-11,16H,3,12-15H2,1-2H3,(H,21,22,23);5-12,16H,3-4,13-15H2,1-2H3,(H,21,22,23);2*1-15H;3-5,8-9H,6-7,10-11H2,1-2H3/q;;;3*+1/p-3.
What are the key properties of 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium)?
4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium) has a molecular weight of 1994.60 g/mol, XLogP of 26.14, 41 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]benzenesulfonate;4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-[(4-butan-2-ylphenyl)methoxy]propoxy]benzenesulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(triphenylsulfanium) is sourced from PubChem (CID 159726965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).