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]benzenesulfonic acid

C73H48F6O10S3 — CID 130313804

About 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]benzenesulfonic acid

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]benzenesulfonic acid (PubChem CID 130313804) has the molecular formula C73H48F6O10S3 and a molecular weight of 1295.37 g/mol. Its IUPAC name is 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]benzenesulfonic acid.

Molecular Properties

• Compound Name: 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]benzenesulfonic acid
• PubChem CID: 130313804
• Molecular Formula: C73H48F6O10S3
• Molecular Weight: 1295.37 g/mol
• Exact Mass: 1294.23
• IUPAC Name: 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]benzenesulfonic acid
• 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
• InChI: InChI=1S/C73H48F6O10S3/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)
• InChIKey: YXECCNQEQCJFRZ-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.37
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 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]benzenesulfonic acid?

The IUPAC name of 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]benzenesulfonic acid (CID 130313804) is 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]benzenesulfonic acid.

What is the SMILES notation for 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]benzenesulfonic acid?

The canonical SMILES for 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]benzenesulfonic acid 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.

What is the InChIKey of 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]benzenesulfonic acid?

The InChIKey is YXECCNQEQCJFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H48F6O10S3/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).

What are the key properties of 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]benzenesulfonic acid?

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]benzenesulfonic acid has a molecular weight of 1295.37 g/mol, XLogP of 19.59, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzenesulfonic acid is sourced from PubChem (CID 130313804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).