4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid

C37H26F6O10S4 — CID 122386727

IUPAC4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid
SMILESCCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5ccc(S(=O)(=O)O)cc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2S1(=O)=O
InChIInChI=1S/C37H26F6O10S4/c1-3-27-31(25-15-9-21(17-29(25)54(27,44)45)19-5-11-23(12-6-19)56(48,49)50)33-34(36(40,41)37(42,43)35(33,38)39)32-26-16-10-22(18-30(26)55(46,47)28(32)4-2)20-7-13-24(14-8-20)57(51,52)53/h5-18H,3-4H2,1-2H3,(H,48,49,50)(H,51,52,53)
InChIKeySOIKCGCDMHUFOZ-UHFFFAOYSA-N
MW872.86 g/mol
LogP8.25
Rot. Bonds8

About 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid

4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid (PubChem CID 122386727) has the molecular formula C37H26F6O10S4 and a molecular weight of 872.86 g/mol. Its IUPAC name is 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid
PubChem CID122386727
Molecular FormulaC37H26F6O10S4
Molecular Weight872.86 g/mol
Exact Mass872.03
IUPAC Name4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid
SMILESCCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5ccc(S(=O)(=O)O)cc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2S1(=O)=O
InChIInChI=1S/C37H26F6O10S4/c1-3-27-31(25-15-9-21(17-29(25)54(27,44)45)19-5-11-23(12-6-19)56(48,49)50)33-34(36(40,41)37(42,43)35(33,38)39)32-26-16-10-22(18-30(26)55(46,47)28(32)4-2)20-7-13-24(14-8-20)57(51,52)53/h5-18H,3-4H2,1-2H3,(H,48,49,50)(H,51,52,53)
InChIKeySOIKCGCDMHUFOZ-UHFFFAOYSA-N
XLogP8.25
TPSA177.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.86
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid with MolForge

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Related Compounds

methane;[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] 4-[1,2-diethyl-12,12,13,13,14,14-hexafluoro-3,3,23,23-tetraoxo-20-[4-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxycarbonylphenyl]-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,11(15),17(22),18,20-heptaen-6-yl]benzoate;[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-[4-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxycarbonylphenyl]-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoate;uranium;vanadium
CID 162215825
4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid
CID 87077314
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(4-sulfophenyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]benzenesulfonic acid
CID 102431969
12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid
CID 102333733
6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide
CID 177389225
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
4-(2-propyl-4-pyridinyl)benzenesulfonic acid
CID 21452097
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
CID 168764295
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid?
The IUPAC name of 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid (CID 122386727) is 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid?
The canonical SMILES for 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid is CCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5ccc(S(=O)(=O)O)cc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2S1(=O)=O.
What is the InChIKey of 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid?
The InChIKey is SOIKCGCDMHUFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F6O10S4/c1-3-27-31(25-15-9-21(17-29(25)54(27,44)45)19-5-11-23(12-6-19)56(48,49)50)33-34(36(40,41)37(42,43)35(33,38)39)32-26-16-10-22(18-30(26)55(46,47)28(32)4-2)20-7-13-24(14-8-20)57(51,52)53/h5-18H,3-4H2,1-2H3,(H,48,49,50)(H,51,52,53).
What are the key properties of 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid?
4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid has a molecular weight of 872.86 g/mol, XLogP of 8.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid is sourced from PubChem (CID 122386727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).