2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid

C18H14F2O5S — CID 88865237

IUPAC2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)c1c2ccccc2cc2ccccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H14F2O5S/c1-11(18(19,20)26(22,23)24)25-17(21)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11H,1H3,(H,22,23,24)
InChIKeyATQYXPKDDWRVFE-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.02
Rot. Bonds4

About 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid

2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid (PubChem CID 88865237) has the molecular formula C18H14F2O5S and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
PubChem CID88865237
Molecular FormulaC18H14F2O5S
Molecular Weight380.37 g/mol
Exact Mass380.05
IUPAC Name2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)c1c2ccccc2cc2ccccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H14F2O5S/c1-11(18(19,20)26(22,23)24)25-17(21)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11H,1H3,(H,22,23,24)
InChIKeyATQYXPKDDWRVFE-UHFFFAOYSA-N
XLogP4.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

propan-2-yl anthracene-9-carboxylate
CID 12646743
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
CID 155323469
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786517
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786496
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999

Frequently Asked Questions

What is the IUPAC name of 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid (CID 88865237) is 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)c1c2ccccc2cc2ccccc12)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is ATQYXPKDDWRVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O5S/c1-11(18(19,20)26(22,23)24)25-17(21)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11H,1H3,(H,22,23,24).
What are the key properties of 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 380.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 88865237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).