(2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate

C28H14F4O5S2 — CID 151369947

IUPAC(2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate
SMILESO=S(=O)(OS(=O)(=O)c1c(F)c(F)cc2cc3ccccc3cc12)c1c(F)c(F)cc2cc3ccccc3cc12
InChIInChI=1S/C28H14F4O5S2/c29-23-13-19-9-15-5-1-3-7-17(15)11-21(19)27(25(23)31)38(33,34)37-39(35,36)28-22-12-18-8-4-2-6-16(18)10-20(22)14-24(30)26(28)32/h1-14H
InChIKeyOQFNBFFXLXMAED-UHFFFAOYSA-N
MW570.54 g/mol
LogP6.95
Rot. Bonds4

About (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate

(2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate (PubChem CID 151369947) has the molecular formula C28H14F4O5S2 and a molecular weight of 570.54 g/mol. Its IUPAC name is (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate.

Molecular Properties

Compound Name(2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate
PubChem CID151369947
Molecular FormulaC28H14F4O5S2
Molecular Weight570.54 g/mol
Exact Mass570.02
IUPAC Name(2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate
SMILESO=S(=O)(OS(=O)(=O)c1c(F)c(F)cc2cc3ccccc3cc12)c1c(F)c(F)cc2cc3ccccc3cc12
InChIInChI=1S/C28H14F4O5S2/c29-23-13-19-9-15-5-1-3-7-17(15)11-21(19)27(25(23)31)38(33,34)37-39(35,36)28-22-12-18-8-4-2-6-16(18)10-20(22)14-24(30)26(28)32/h1-14H
InChIKeyOQFNBFFXLXMAED-UHFFFAOYSA-N
XLogP6.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate?
The IUPAC name of (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate (CID 151369947) is (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate.
What is the SMILES notation for (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate?
The canonical SMILES for (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate is O=S(=O)(OS(=O)(=O)c1c(F)c(F)cc2cc3ccccc3cc12)c1c(F)c(F)cc2cc3ccccc3cc12.
What is the InChIKey of (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate?
The InChIKey is OQFNBFFXLXMAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F4O5S2/c29-23-13-19-9-15-5-1-3-7-17(15)11-21(19)27(25(23)31)38(33,34)37-39(35,36)28-22-12-18-8-4-2-6-16(18)10-20(22)14-24(30)26(28)32/h1-14H.
What are the key properties of (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate?
(2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate has a molecular weight of 570.54 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoroanthracen-1-yl)sulfonyl 2,3-difluoroanthracene-1-sulfonate is sourced from PubChem (CID 151369947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).