2-anthracen-1-yl-1,1-difluoroethanesulfonic acid

C16H12F2O3S — CID 88902046

IUPAC2-anthracen-1-yl-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)Cc1cccc2cc3ccccc3cc12
InChIInChI=1S/C16H12F2O3S/c17-16(18,22(19,20)21)10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H,10H2,(H,19,20,21)
InChIKeyODZXWCGLZUGONN-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.02
Rot. Bonds3

About 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid

2-anthracen-1-yl-1,1-difluoroethanesulfonic acid (PubChem CID 88902046) has the molecular formula C16H12F2O3S and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-anthracen-1-yl-1,1-difluoroethanesulfonic acid
PubChem CID88902046
Molecular FormulaC16H12F2O3S
Molecular Weight322.33 g/mol
Exact Mass322.05
IUPAC Name2-anthracen-1-yl-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)Cc1cccc2cc3ccccc3cc12
InChIInChI=1S/C16H12F2O3S/c17-16(18,22(19,20)21)10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H,10H2,(H,19,20,21)
InChIKeyODZXWCGLZUGONN-UHFFFAOYSA-N
XLogP4.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

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CID 3014880
(E)-2-naphthalen-2-ylethenesulfonyl fluoride
CID 132502426
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CID 145958911
Difluoro-[3-(4-phenylphenyl)phenyl]methanesulfonic acid
CID 46230200
Difluoro-[4-(3-fluorophenyl)phenyl]methanesulfonic acid
CID 70697359
9-(Ethenylsulfonylmethyl)anthracene
CID 168290216
Difluoro(naphthalen-2-yl)methanesulfonate
CID 10706701
Menaphthyl Sulfonate
CID 11419880
Sodium naphthalen-2-ylmethane sulfonate
CID 23661872
Naphthalene, 2-[4-(trifluoromethyl)phenyl]-
CID 11448652
2-(Trifluoromethyl)phenanthrene
CID 91249605
3-(1-Naphthyl)-1-propanesulfonic acid
CID 407193

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid (CID 88902046) is 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)Cc1cccc2cc3ccccc3cc12.
What is the InChIKey of 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid?
The InChIKey is ODZXWCGLZUGONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O3S/c17-16(18,22(19,20)21)10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H,10H2,(H,19,20,21).
What are the key properties of 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid?
2-anthracen-1-yl-1,1-difluoroethanesulfonic acid has a molecular weight of 322.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-1-yl-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 88902046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).