8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid

C44H18F8O19S6 — CID 175627905

About 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid

8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid (PubChem CID 175627905) has the molecular formula C44H18F8O19S6 and a molecular weight of 1194.99 g/mol. Its IUPAC name is 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid
• PubChem CID: 175627905
• Molecular Formula: C44H18F8O19S6
• Molecular Weight: 1194.99 g/mol
• Exact Mass: 1193.86
• IUPAC Name: 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid
• SMILES: O=S(=O)(O)c1cc(Oc2c(F)c(F)c(-c3c(F)c(F)c(-c4cc(S(=O)(=O)O)c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)c7ccc4c5c76)c(F)c3F)c(F)c2F)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
• InChI: InChI=1S/C44H18F8O19S6/c45-36-33(21-9-23(72(53,54)55)15-5-7-19-27(76(65,66)67)11-25(74(59,60)61)17-3-1-13(21)29(15)31(17)19)37(46)39(48)34(38(36)47)35-40(49)42(51)44(43(52)41(35)50)71-22-10-24(73(56,57)58)16-6-8-20-28(77(68,69)70)12-26(75(62,63)64)18-4-2-14(22)30(16)32(18)20/h1-12H,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)
• InChIKey: QESQTDJQSALFKH-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 335.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.99
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid?

The IUPAC name of 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid (CID 175627905) is 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid.

What is the SMILES notation for 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid?

The canonical SMILES for 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid is O=S(=O)(O)c1cc(Oc2c(F)c(F)c(-c3c(F)c(F)c(-c4cc(S(=O)(=O)O)c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)c7ccc4c5c76)c(F)c3F)c(F)c2F)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.

What is the InChIKey of 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid?

The InChIKey is QESQTDJQSALFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H18F8O19S6/c45-36-33(21-9-23(72(53,54)55)15-5-7-19-27(76(65,66)67)11-25(74(59,60)61)17-3-1-13(21)29(15)31(17)19)37(46)39(48)34(38(36)47)35-40(49)42(51)44(43(52)41(35)50)71-22-10-24(73(56,57)58)16-6-8-20-28(77(68,69)70)12-26(75(62,63)64)18-4-2-14(22)30(16)32(18)20/h1-12H,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70).

What are the key properties of 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid?

8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid has a molecular weight of 1194.99 g/mol, XLogP of 9.20, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3,6,8-trisulfopyren-1-yl)oxyphenyl]phenyl]pyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 175627905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).