5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid

C31H19F3O4S — CID 88950866

IUPAC5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)ccc1OC(F)(F)F
InChIInChI=1S/C31H19F3O4S/c32-31(33,34)38-27-16-15-22(18-28(27)39(35,36)37)30-25-11-5-3-9-23(25)29(24-10-4-6-12-26(24)30)21-14-13-19-7-1-2-8-20(19)17-21/h1-18H,(H,35,36,37)
InChIKeyNYMFYOLUBFUGHY-UHFFFAOYSA-N
MW544.55 g/mol
LogP8.63
Rot. Bonds4

About 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid

5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid (PubChem CID 88950866) has the molecular formula C31H19F3O4S and a molecular weight of 544.55 g/mol. Its IUPAC name is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid
PubChem CID88950866
Molecular FormulaC31H19F3O4S
Molecular Weight544.55 g/mol
Exact Mass544.10
IUPAC Name5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)ccc1OC(F)(F)F
InChIInChI=1S/C31H19F3O4S/c32-31(33,34)38-27-16-15-22(18-28(27)39(35,36)37)30-25-11-5-3-9-23(25)29(24-10-4-6-12-26(24)30)21-14-13-19-7-1-2-8-20(19)17-21/h1-18H,(H,35,36,37)
InChIKeyNYMFYOLUBFUGHY-UHFFFAOYSA-N
XLogP8.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid?
The IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid (CID 88950866) is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid.
What is the SMILES notation for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid?
The canonical SMILES for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid is O=S(=O)(O)c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)ccc1OC(F)(F)F.
What is the InChIKey of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid?
The InChIKey is NYMFYOLUBFUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F3O4S/c32-31(33,34)38-27-16-15-22(18-28(27)39(35,36)37)30-25-11-5-3-9-23(25)29(24-10-4-6-12-26(24)30)21-14-13-19-7-1-2-8-20(19)17-21/h1-18H,(H,35,36,37).
What are the key properties of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid?
5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid has a molecular weight of 544.55 g/mol, XLogP of 8.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid is sourced from PubChem (CID 88950866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).