1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid

C47H30F16O7S2 — CID 58983599

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid
SMILESCOc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C47H30F16O7S2/c1-26-11-22-33(25-38(26)40(48,49)41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)72(66,67)68)71(64,65)32-23-20-31(21-24-32)70-30-18-14-28(15-19-30)39(27-12-16-29(69-2)17-13-27)36-9-5-3-7-34(36)35-8-4-6-10-37(35)39/h3-25H,1-2H3,(H,66,67,68)
InChIKeyDNERFNWYFCNAOC-UHFFFAOYSA-N
MW1074.85 g/mol
LogP13.38
Rot. Bonds16

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid (PubChem CID 58983599) has the molecular formula C47H30F16O7S2 and a molecular weight of 1074.85 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid
PubChem CID58983599
Molecular FormulaC47H30F16O7S2
Molecular Weight1074.85 g/mol
Exact Mass1074.12
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid
SMILESCOc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C47H30F16O7S2/c1-26-11-22-33(25-38(26)40(48,49)41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)72(66,67)68)71(64,65)32-23-20-31(21-24-32)70-30-18-14-28(15-19-30)39(27-12-16-29(69-2)17-13-27)36-9-5-3-7-34(36)35-8-4-6-10-37(35)39/h3-25H,1-2H3,(H,66,67,68)
InChIKeyDNERFNWYFCNAOC-UHFFFAOYSA-N
XLogP13.38
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.85
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid (CID 58983599) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid is COc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc4)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid?
The InChIKey is DNERFNWYFCNAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30F16O7S2/c1-26-11-22-33(25-38(26)40(48,49)41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)72(66,67)68)71(64,65)32-23-20-31(21-24-32)70-30-18-14-28(15-19-30)39(27-12-16-29(69-2)17-13-27)36-9-5-3-7-34(36)35-8-4-6-10-37(35)39/h3-25H,1-2H3,(H,66,67,68).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid has a molecular weight of 1074.85 g/mol, XLogP of 13.38, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[5-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]octane-1-sulfonic acid is sourced from PubChem (CID 58983599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).