potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate

C73H47F6KO10S3 — CID 140802945

About potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate

potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate (PubChem CID 140802945) has the molecular formula C73H47F6KO10S3 and a molecular weight of 1333.46 g/mol. Its IUPAC name is potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate.

Molecular Properties

• Compound Name: potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate
• PubChem CID: 140802945
• Molecular Formula: C73H47F6KO10S3
• Molecular Weight: 1333.46 g/mol
• Exact Mass: 1332.19
• IUPAC Name: potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate
• SMILES: COc1cccc(C2(c3cccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(SC(F)(F)C(F)(F)Sc7ccc(Oc8ccc(Oc9ccc(C(=O)c%10ccc(C)cc%10)cc9)cc8S(=O)(=O)[O-])cc7F)c(F)c6)cc5)cc4)c3)c3ccccc3-c3ccccc32)c1.[K+]
• InChI: InChI=1S/C73H48F6O10S3.K/c1-44-17-19-45(20-18-44)69(80)46-25-31-53(32-26-46)88-58-33-36-65(68(43-58)92(82,83)84)89-57-35-38-67(64(75)42-57)91-73(78,79)72(76,77)90-66-37-34-56(41-63(66)74)87-52-29-23-48(24-30-52)70(81)47-21-27-51(28-22-47)86-55-12-8-10-50(40-55)71(49-9-7-11-54(39-49)85-2)61-15-5-3-13-59(61)60-14-4-6-16-62(60)71;/h3-43H,1-2H3,(H,82,83,84);/q;+1/p-1
• InChIKey: DUJKLNPWDLTFDH-UHFFFAOYSA-M
• XLogP: 16.25
• TPSA: 137.49 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.46
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate?

The IUPAC name of potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate (CID 140802945) is potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate.

What is the SMILES notation for potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate?

The canonical SMILES for potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate is COc1cccc(C2(c3cccc(Oc4ccc(C(=O)c5ccc(Oc6ccc(SC(F)(F)C(F)(F)Sc7ccc(Oc8ccc(Oc9ccc(C(=O)c%10ccc(C)cc%10)cc9)cc8S(=O)(=O)[O-])cc7F)c(F)c6)cc5)cc4)c3)c3ccccc3-c3ccccc32)c1.[K+].

What is the InChIKey of potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate?

The InChIKey is DUJKLNPWDLTFDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C73H48F6O10S3.K/c1-44-17-19-45(20-18-44)69(80)46-25-31-53(32-26-46)88-58-33-36-65(68(43-58)92(82,83)84)89-57-35-38-67(64(75)42-57)91-73(78,79)72(76,77)90-66-37-34-56(41-63(66)74)87-52-29-23-48(24-30-52)70(81)47-21-27-51(28-22-47)86-55-12-8-10-50(40-55)71(49-9-7-11-54(39-49)85-2)61-15-5-3-13-59(61)60-14-4-6-16-62(60)71;/h3-43H,1-2H3,(H,82,83,84);/q;+1/p-1.

What are the key properties of potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate?

potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate has a molecular weight of 1333.46 g/mol, XLogP of 16.25, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[3-fluoro-4-[1,1,2,2-tetrafluoro-2-[2-fluoro-4-[4-[4-[3-[9-(3-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenoxy]phenyl]sulfanylethyl]sulfanylphenoxy]-5-[4-(4-methylbenzoyl)phenoxy]benzenesulfonate is sourced from PubChem (CID 140802945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).