bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid

C52H40F3O9S4+ — CID 87320577

IUPACbis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc([S+](c4ccc(S(=O)(=O)c5ccccc5)cc4)c4ccc(S(=O)(=O)c5ccccc5)cc4)cc32)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C51H39O6S3.CHF3O3S/c1-56-38-21-17-36(18-22-38)51(37-19-23-39(57-2)24-20-37)49-16-10-9-15-47(49)48-34-29-42(35-50(48)51)58(40-25-30-45(31-26-40)59(52,53)43-11-5-3-6-12-43)41-27-32-46(33-28-41)60(54,55)44-13-7-4-8-14-44;2-1(3,4)8(5,6)7/h3-35H,1-2H3;(H,5,6,7)/q+1;
InChIKeyJUUBLYJVZOIFOE-UHFFFAOYSA-N
MW994.15 g/mol
LogP11.22
Rot. Bonds11

About bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid

bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid (PubChem CID 87320577) has the molecular formula C52H40F3O9S4+ and a molecular weight of 994.15 g/mol. Its IUPAC name is bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid
PubChem CID87320577
Molecular FormulaC52H40F3O9S4+
Molecular Weight994.15 g/mol
Exact Mass993.15
IUPAC Namebis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc([S+](c4ccc(S(=O)(=O)c5ccccc5)cc4)c4ccc(S(=O)(=O)c5ccccc5)cc4)cc32)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C51H39O6S3.CHF3O3S/c1-56-38-21-17-36(18-22-38)51(37-19-23-39(57-2)24-20-37)49-16-10-9-15-47(49)48-34-29-42(35-50(48)51)58(40-25-30-45(31-26-40)59(52,53)43-11-5-3-6-12-43)41-27-32-46(33-28-41)60(54,55)44-13-7-4-8-14-44;2-1(3,4)8(5,6)7/h3-35H,1-2H3;(H,5,6,7)/q+1;
InChIKeyJUUBLYJVZOIFOE-UHFFFAOYSA-N
XLogP11.22
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.15
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid?
The IUPAC name of bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid (CID 87320577) is bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid.
What is the SMILES notation for bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid?
The canonical SMILES for bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid is COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc([S+](c4ccc(S(=O)(=O)c5ccccc5)cc4)c4ccc(S(=O)(=O)c5ccccc5)cc4)cc32)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid?
The InChIKey is JUUBLYJVZOIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39O6S3.CHF3O3S/c1-56-38-21-17-36(18-22-38)51(37-19-23-39(57-2)24-20-37)49-16-10-9-15-47(49)48-34-29-42(35-50(48)51)58(40-25-30-45(31-26-40)59(52,53)43-11-5-3-6-12-43)41-27-32-46(33-28-41)60(54,55)44-13-7-4-8-14-44;2-1(3,4)8(5,6)7/h3-35H,1-2H3;(H,5,6,7)/q+1;.
What are the key properties of bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid?
bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid has a molecular weight of 994.15 g/mol, XLogP of 11.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87320577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).