bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium

C45H35O8S+ — CID 58320903

IUPACbis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium
SMILESCC(=O)Oc1ccc([S+](c2ccc(OC(C)=O)cc2)c2ccc3c(c2)C(c2ccc(OC(C)=O)cc2)(c2ccc(OC(C)=O)cc2)c2ccccc2-3)cc1
InChIInChI=1S/C45H35O8S/c1-28(46)50-34-13-9-32(10-14-34)45(33-11-15-35(16-12-33)51-29(2)47)43-8-6-5-7-41(43)42-26-25-40(27-44(42)45)54(38-21-17-36(18-22-38)52-30(3)48)39-23-19-37(20-24-39)53-31(4)49/h5-27H,1-4H3/q+1
InChIKeyOUCLVTGJJGGHNC-UHFFFAOYSA-N
MW735.83 g/mol
LogP8.85
Rot. Bonds9

About bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium

bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium (PubChem CID 58320903) has the molecular formula C45H35O8S+ and a molecular weight of 735.83 g/mol. Its IUPAC name is bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium.

Molecular Properties

Compound Namebis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium
PubChem CID58320903
Molecular FormulaC45H35O8S+
Molecular Weight735.83 g/mol
Exact Mass735.20
IUPAC Namebis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium
SMILESCC(=O)Oc1ccc([S+](c2ccc(OC(C)=O)cc2)c2ccc3c(c2)C(c2ccc(OC(C)=O)cc2)(c2ccc(OC(C)=O)cc2)c2ccccc2-3)cc1
InChIInChI=1S/C45H35O8S/c1-28(46)50-34-13-9-32(10-14-34)45(33-11-15-35(16-12-33)51-29(2)47)43-8-6-5-7-41(43)42-26-25-40(27-44(42)45)54(38-21-17-36(18-22-38)52-30(3)48)39-23-19-37(20-24-39)53-31(4)49/h5-27H,1-4H3/q+1
InChIKeyOUCLVTGJJGGHNC-UHFFFAOYSA-N
XLogP8.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(benzenesulfonyl)phenyl]-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]sulfanium;trifluoromethanesulfonic acid
CID 87320577
[4-[9-(4-benzoyloxyphenyl)fluoren-9-yl]phenyl] 4-[9-(4-acetylphenyl)fluoren-9-yl]benzoate;[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] acetate
CID 91347944
[4-[9-(4-but-2-enoyloxyphenyl)fluoren-9-yl]phenyl] but-2-enoate
CID 77431190
tert-butyl [4-[9-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]fluoren-9-yl]phenyl] carbonate
CID 68898007
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
CID 59331100
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 155279972
methyl [4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] carbonate
CID 89179982
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate
CID 21349038
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
CID 58943087
N-[4-[4-[9-[4-(4-acetamidophenoxy)phenyl]fluoren-9-yl]phenoxy]phenyl]acetamide
CID 158305023
[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 89273761

Frequently Asked Questions

What is the IUPAC name of bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium?
The IUPAC name of bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium (CID 58320903) is bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium.
What is the SMILES notation for bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium?
The canonical SMILES for bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium is CC(=O)Oc1ccc([S+](c2ccc(OC(C)=O)cc2)c2ccc3c(c2)C(c2ccc(OC(C)=O)cc2)(c2ccc(OC(C)=O)cc2)c2ccccc2-3)cc1.
What is the InChIKey of bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium?
The InChIKey is OUCLVTGJJGGHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35O8S/c1-28(46)50-34-13-9-32(10-14-34)45(33-11-15-35(16-12-33)51-29(2)47)43-8-6-5-7-41(43)42-26-25-40(27-44(42)45)54(38-21-17-36(18-22-38)52-30(3)48)39-23-19-37(20-24-39)53-31(4)49/h5-27H,1-4H3/q+1.
What are the key properties of bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium?
bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium has a molecular weight of 735.83 g/mol, XLogP of 8.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-acetyloxyphenyl)-[9,9-bis(4-acetyloxyphenyl)fluoren-2-yl]sulfanium is sourced from PubChem (CID 58320903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).