1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione

C32H19FO3S2 — CID 139769490

IUPAC1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Oc3ccccc3)c(Sc3ccccc3)c(Sc3ccccc3)c(F)c21
InChIInChI=1S/C32H19FO3S2/c33-27-25-26(29(35)24-19-11-10-18-23(24)28(25)34)30(36-20-12-4-1-5-13-20)32(38-22-16-8-3-9-17-22)31(27)37-21-14-6-2-7-15-21/h1-19H
InChIKeyBJQMISLNBLTDHC-UHFFFAOYSA-N
MW534.63 g/mol
LogP8.70
Rot. Bonds6

About 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione

1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione (PubChem CID 139769490) has the molecular formula C32H19FO3S2 and a molecular weight of 534.63 g/mol. Its IUPAC name is 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione
PubChem CID139769490
Molecular FormulaC32H19FO3S2
Molecular Weight534.63 g/mol
Exact Mass534.08
IUPAC Name1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Oc3ccccc3)c(Sc3ccccc3)c(Sc3ccccc3)c(F)c21
InChIInChI=1S/C32H19FO3S2/c33-27-25-26(29(35)24-19-11-10-18-23(24)28(25)34)30(36-20-12-4-1-5-13-20)32(38-22-16-8-3-9-17-22)31(27)37-21-14-6-2-7-15-21/h1-19H
InChIKeyBJQMISLNBLTDHC-UHFFFAOYSA-N
XLogP8.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione (CID 139769490) is 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Oc3ccccc3)c(Sc3ccccc3)c(Sc3ccccc3)c(F)c21.
What is the InChIKey of 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione?
The InChIKey is BJQMISLNBLTDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19FO3S2/c33-27-25-26(29(35)24-19-11-10-18-23(24)28(25)34)30(36-20-12-4-1-5-13-20)32(38-22-16-8-3-9-17-22)31(27)37-21-14-6-2-7-15-21/h1-19H.
What are the key properties of 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione?
1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione has a molecular weight of 534.63 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-phenoxy-2,3-bis(phenylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 139769490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).