1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate

C22H18F4O11S2-2 — CID 123343119

IUPAC1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
SMILESCC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccco1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H12F2O5S.C8H8F2O6S/c1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;1-5(8(9,10)17(12,13)14)16-7(11)6-3-2-4-15-6/h2-9H,1H3,(H,18,19,20);2-5H,1H3,(H,12,13,14)/p-2
InChIKeyZMAPXVKJJGRSJY-UHFFFAOYSA-L
MW598.50 g/mol
LogP3.49
Rot. Bonds8

About 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate

1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate (PubChem CID 123343119) has the molecular formula C22H18F4O11S2-2 and a molecular weight of 598.50 g/mol. Its IUPAC name is 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
PubChem CID123343119
Molecular FormulaC22H18F4O11S2-2
Molecular Weight598.50 g/mol
Exact Mass598.02
IUPAC Name1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
SMILESCC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccco1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H12F2O5S.C8H8F2O6S/c1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;1-5(8(9,10)17(12,13)14)16-7(11)6-3-2-4-15-6/h2-9H,1H3,(H,18,19,20);2-5H,1H3,(H,12,13,14)/p-2
InChIKeyZMAPXVKJJGRSJY-UHFFFAOYSA-L
XLogP3.49
TPSA180.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Naphthyl)-2-oxoethyl 2-furoate
CID 902781
2-Naphthylmethyl 2-furoate
CID 976219
Methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]furan-2-carboxylate
CID 58359371
[1,1,1,3,3-Pentafluoro-3-[1,1,3,3,3-pentafluoro-2-(naphthalene-1-carbonyloxy)propyl]sulfonyloxysulfonylpropan-2-yl] furan-2-carboxylate
CID 90764571
[3,3,4,4-Tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate
CID 91609309
Methyl 4-[[2-fluoro-4-[2-(2-methylpropoxycarbonyl)phenyl]phenyl]methyl]furan-2-carboxylate
CID 123316042
1,1-Difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate
CID 123878960
1,1,3,3,3-Pentafluoro-2-(furan-2-ylmethoxy)propane-1-sulfonic acid;1,1,3,3,3-pentafluoro-2-naphthalen-2-yloxypropane-1-sulfonic acid
CID 157173735
[(Z)-[1,1,1-trifluoro-3-[4-(furan-2-carbonyl)naphthalen-1-yl]-3-oxopropan-2-ylidene]amino] trifluoromethanesulfonate
CID 164755707
4-(Adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;3-(anthracene-9-carbonyloxy)propane-1-sulfonate;3-benzoyloxypropane-1-sulfonate;3-(4-tert-butylbenzoyl)oxypropane-1-sulfonate;3-dodecanoyloxypropane-1-sulfonate;3-(furan-2-carbonyloxy)propane-1-sulfonate;3-(4-methoxybenzoyl)oxypropane-1-sulfonate;3-(naphthalene-1-carbonyloxy)propane-1-sulfonate;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;3-(4-phenylbenzoyl)oxypropane-1-sulfonate
CID 165051729
[Furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate
CID 175260589
Benzyl 3-ethyl-4-naphthalen-2-ylfuran-2-carboxylate
CID 71485308

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate (CID 123343119) is 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate is CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccco1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate?
The InChIKey is ZMAPXVKJJGRSJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12F2O5S.C8H8F2O6S/c1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;1-5(8(9,10)17(12,13)14)16-7(11)6-3-2-4-15-6/h2-9H,1H3,(H,18,19,20);2-5H,1H3,(H,12,13,14)/p-2.
What are the key properties of 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate?
1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate has a molecular weight of 598.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(furan-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 123343119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).