[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium

C60H60F8O18S4+2 — CID 155174101

IUPAC[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium
SMILESCc1cc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)c2cccc(Cc3cc([S+](c4ccccc4)c4ccc(C5(C)OCCCCO5)cc4)cc(C)c3OC(=O)COC(O)C(F)(F)S(=O)(=O)O)c2)cc(C)c1OC(=O)COC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C60H58F8O18S4/c1-36-26-47(27-37(2)51(36)85-49(69)32-79-53(71)59(65,66)89(73,74)75)88(45-22-18-42(19-23-45)56(5)83-34-57(61,62)58(63,64)35-84-56)46-15-11-12-39(30-46)29-40-31-48(28-38(3)52(40)86-50(70)33-80-54(72)60(67,68)90(76,77)78)87(43-13-7-6-8-14-43)44-20-16-41(17-21-44)55(4)81-24-9-10-25-82-55/h6-8,11-23,26-28,30-31,53-54,71-72H,9-10,24-25,29,32-35H2,1-5H3/p+2
InChIKeyWQXVNVVZWQPONH-UHFFFAOYSA-P
MW1349.37 g/mol
LogP10.33
Rot. Bonds22

About [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium

[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium (PubChem CID 155174101) has the molecular formula C60H60F8O18S4+2 and a molecular weight of 1349.37 g/mol. Its IUPAC name is [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium
PubChem CID155174101
Molecular FormulaC60H60F8O18S4+2
Molecular Weight1349.37 g/mol
Exact Mass1348.25
IUPAC Name[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium
SMILESCc1cc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)c2cccc(Cc3cc([S+](c4ccccc4)c4ccc(C5(C)OCCCCO5)cc4)cc(C)c3OC(=O)COC(O)C(F)(F)S(=O)(=O)O)c2)cc(C)c1OC(=O)COC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C60H58F8O18S4/c1-36-26-47(27-37(2)51(36)85-49(69)32-79-53(71)59(65,66)89(73,74)75)88(45-22-18-42(19-23-45)56(5)83-34-57(61,62)58(63,64)35-84-56)46-15-11-12-39(30-46)29-40-31-48(28-38(3)52(40)86-50(70)33-80-54(72)60(67,68)90(76,77)78)87(43-13-7-6-8-14-43)44-20-16-41(17-21-44)55(4)81-24-9-10-25-82-55/h6-8,11-23,26-28,30-31,53-54,71-72H,9-10,24-25,29,32-35H2,1-5H3/p+2
InChIKeyWQXVNVVZWQPONH-UHFFFAOYSA-P
XLogP10.33
TPSA257.18 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.37
LogP ≤ 510.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium?
The IUPAC name of [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium (CID 155174101) is [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium.
What is the SMILES notation for [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium?
The canonical SMILES for [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium is Cc1cc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)c2cccc(Cc3cc([S+](c4ccccc4)c4ccc(C5(C)OCCCCO5)cc4)cc(C)c3OC(=O)COC(O)C(F)(F)S(=O)(=O)O)c2)cc(C)c1OC(=O)COC(O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium?
The InChIKey is WQXVNVVZWQPONH-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H58F8O18S4/c1-36-26-47(27-37(2)51(36)85-49(69)32-79-53(71)59(65,66)89(73,74)75)88(45-22-18-42(19-23-45)56(5)83-34-57(61,62)58(63,64)35-84-56)46-15-11-12-39(30-46)29-40-31-48(28-38(3)52(40)86-50(70)33-80-54(72)60(67,68)90(76,77)78)87(43-13-7-6-8-14-43)44-20-16-41(17-21-44)55(4)81-24-9-10-25-82-55/h6-8,11-23,26-28,30-31,53-54,71-72H,9-10,24-25,29,32-35H2,1-5H3/p+2.
What are the key properties of [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium?
[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium has a molecular weight of 1349.37 g/mol, XLogP of 10.33, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3-[[3-[[4-[2-(2,2-difluoro-1-hydroxy-2-sulfoethoxy)acetyl]oxy-3,5-dimethylphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenyl]methyl]-5-methylphenyl]-[4-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfanium is sourced from PubChem (CID 155174101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).