2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate

C39H41F4O6S5- — CID 176604543

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4SC3C3CCCC43)cc(C3CC4SC3C3CCCC43)cc2C2CC3SC2C2CCCC32)c(F)c1F
InChIInChI=1S/C39H42F4O6S5/c40-30-32(42)39(53(44,45)46)33(43)31(41)34(30)49-54(47,48)38-25(23-13-28-17-5-2-8-20(17)36(23)51-28)10-15(22-12-27-16-4-1-7-19(16)35(22)50-27)11-26(38)24-14-29-18-6-3-9-21(18)37(24)52-29/h10-11,16-24,27-29,35-37H,1-9,12-14H2,(H,44,45,46)/p-1
InChIKeyQFCLFSFNNDBKIK-UHFFFAOYSA-M
MW842.08 g/mol
LogP9.08
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176604543) has the molecular formula C39H41F4O6S5- and a molecular weight of 842.08 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176604543
Molecular FormulaC39H41F4O6S5-
Molecular Weight842.08 g/mol
Exact Mass841.14
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4SC3C3CCCC43)cc(C3CC4SC3C3CCCC43)cc2C2CC3SC2C2CCCC32)c(F)c1F
InChIInChI=1S/C39H42F4O6S5/c40-30-32(42)39(53(44,45)46)33(43)31(41)34(30)49-54(47,48)38-25(23-13-28-17-5-2-8-20(17)36(23)51-28)10-15(22-12-27-16-4-1-7-19(16)35(22)50-27)11-26(38)24-14-29-18-6-3-9-21(18)37(24)52-29/h10-11,16-24,27-29,35-37H,1-9,12-14H2,(H,44,45,46)/p-1
InChIKeyQFCLFSFNNDBKIK-UHFFFAOYSA-M
XLogP9.08
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.08
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate (CID 176604543) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4SC3C3CCCC43)cc(C3CC4SC3C3CCCC43)cc2C2CC3SC2C2CCCC32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is QFCLFSFNNDBKIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H42F4O6S5/c40-30-32(42)39(53(44,45)46)33(43)31(41)34(30)49-54(47,48)38-25(23-13-28-17-5-2-8-20(17)36(23)51-28)10-15(22-12-27-16-4-1-7-19(16)35(22)50-27)11-26(38)24-14-29-18-6-3-9-21(18)37(24)52-29/h10-11,16-24,27-29,35-37H,1-9,12-14H2,(H,44,45,46)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 842.08 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-thiatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176604543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).