8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid

C68H60F8O6S2 — CID 170657709

IUPAC8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid
SMILESCc1ccc2c(c1)C(CCCCCCCCS(=O)(=O)O)(CCCCCCCCS(=O)(=O)O)c1cc(-c3c(F)c(F)c(-c4ccc5c(c4)C4(c6ccccc6-c6ccc(-c7c(F)c(F)c(C)c(F)c7F)cc64)c4ccccc4-5)c(F)c3F)ccc1-2
InChIInChI=1S/C68H60F8O6S2/c1-39-23-27-46-47-28-24-41(36-53(47)67(52(46)35-39,31-15-7-3-5-9-17-33-83(77,78)79)32-16-8-4-6-10-18-34-84(80,81)82)57-63(73)65(75)58(66(76)64(57)74)43-26-30-49-45-20-12-14-22-51(45)68(55(49)38-43)50-21-13-11-19-44(50)48-29-25-42(37-54(48)68)56-61(71)59(69)40(2)60(70)62(56)72/h11-14,19-30,35-38H,3-10,15-18,31-34H2,1-2H3,(H,77,78,79)(H,80,81,82)
InChIKeyWFLCANQPHDFWST-UHFFFAOYSA-N
MW1189.34 g/mol
LogP18.26
Rot. Bonds21

About 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid

8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid (PubChem CID 170657709) has the molecular formula C68H60F8O6S2 and a molecular weight of 1189.34 g/mol. Its IUPAC name is 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid.

Molecular Properties

Compound Name8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid
PubChem CID170657709
Molecular FormulaC68H60F8O6S2
Molecular Weight1189.34 g/mol
Exact Mass1188.37
IUPAC Name8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid
SMILESCc1ccc2c(c1)C(CCCCCCCCS(=O)(=O)O)(CCCCCCCCS(=O)(=O)O)c1cc(-c3c(F)c(F)c(-c4ccc5c(c4)C4(c6ccccc6-c6ccc(-c7c(F)c(F)c(C)c(F)c7F)cc64)c4ccccc4-5)c(F)c3F)ccc1-2
InChIInChI=1S/C68H60F8O6S2/c1-39-23-27-46-47-28-24-41(36-53(47)67(52(46)35-39,31-15-7-3-5-9-17-33-83(77,78)79)32-16-8-4-6-10-18-34-84(80,81)82)57-63(73)65(75)58(66(76)64(57)74)43-26-30-49-45-20-12-14-22-51(45)68(55(49)38-43)50-21-13-11-19-44(50)48-29-25-42(37-54(48)68)56-61(71)59(69)40(2)60(70)62(56)72/h11-14,19-30,35-38H,3-10,15-18,31-34H2,1-2H3,(H,77,78,79)(H,80,81,82)
InChIKeyWFLCANQPHDFWST-UHFFFAOYSA-N
XLogP18.26
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.34
LogP ≤ 518.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate
CID 170657716
trimethyl-[10-[2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]-9-[10-(trimethylazaniumyl)decyl]fluoren-9-yl]decyl]azanium
CID 170657708
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
CID 59270117
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid
CID 132565584
bis[3,5-bis(3-phenylphenyl)phenyl]methanone;[2',7'-bis(2,5-dimethylphenyl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone;(9,9-dioctylfluoren-2-yl)-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 158642524

Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid?
The IUPAC name of 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid (CID 170657709) is 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid.
What is the SMILES notation for 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid?
The canonical SMILES for 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid is Cc1ccc2c(c1)C(CCCCCCCCS(=O)(=O)O)(CCCCCCCCS(=O)(=O)O)c1cc(-c3c(F)c(F)c(-c4ccc5c(c4)C4(c6ccccc6-c6ccc(-c7c(F)c(F)c(C)c(F)c7F)cc64)c4ccccc4-5)c(F)c3F)ccc1-2.
What is the InChIKey of 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid?
The InChIKey is WFLCANQPHDFWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60F8O6S2/c1-39-23-27-46-47-28-24-41(36-53(47)67(52(46)35-39,31-15-7-3-5-9-17-33-83(77,78)79)32-16-8-4-6-10-18-34-84(80,81)82)57-63(73)65(75)58(66(76)64(57)74)43-26-30-49-45-20-12-14-22-51(45)68(55(49)38-43)50-21-13-11-19-44(50)48-29-25-42(37-54(48)68)56-61(71)59(69)40(2)60(70)62(56)72/h11-14,19-30,35-38H,3-10,15-18,31-34H2,1-2H3,(H,77,78,79)(H,80,81,82).
What are the key properties of 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid?
8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid has a molecular weight of 1189.34 g/mol, XLogP of 18.26, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid is sourced from PubChem (CID 170657709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).