2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate

C63H67F10O27S5-5 — CID 157269362

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
SMILESCC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C14H18F2O6S.C14H12F2O5S.C13H16F2O6S.C13H18F2O5S.C9H8F2O5S/c1-7(14(15,16)23(19,20)21)22-12(18)13-4-8-2-9(5-13)11(17)10(3-8)6-13;1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h7-10H,2-6H2,1H3,(H,19,20,21);2-9H,1H3,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);1-5H,6H2,(H,13,14,15)/p-5
InChIKeyAYIYLRXZLOOQCQ-UHFFFAOYSA-I
MW1606.52 g/mol
LogP7.90
Rot. Bonds20

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate (PubChem CID 157269362) has the molecular formula C63H67F10O27S5-5 and a molecular weight of 1606.52 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
PubChem CID157269362
Molecular FormulaC63H67F10O27S5-5
Molecular Weight1606.52 g/mol
Exact Mass1605.23
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
SMILESCC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C14H18F2O6S.C14H12F2O5S.C13H16F2O6S.C13H18F2O5S.C9H8F2O5S/c1-7(14(15,16)23(19,20)21)22-12(18)13-4-8-2-9(5-13)11(17)10(3-8)6-13;1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h7-10H,2-6H2,1H3,(H,19,20,21);2-9H,1H3,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);1-5H,6H2,(H,13,14,15)/p-5
InChIKeyAYIYLRXZLOOQCQ-UHFFFAOYSA-I
XLogP7.90
TPSA451.64 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001606.52
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate with MolForge

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Related Compounds

Benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 18768162
[2-Methyl-6-[6-methyl-5-(naphthalene-2-carbonyloxy)-1,7-diphenyl-7-(2,2,2-trifluoroacetyl)oxyheptan-2-yl]oxy-1,7-diphenyl-1-(2,2,2-trifluoroacetyl)oxyheptan-3-yl] naphthalene-2-carboxylate
CID 18942980
methyl 4-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-anthracen-2-yl]benzoate
CID 21217154
2-(Anthracene-9-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 57603513
3-[2-(6-Butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58079072
4-(6-Butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate
CID 58364032
2-[2-(6-Butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58571906
[2-[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]-1-phenylethyl] naphthalene-1-carboxylate
CID 68178545
(2,2-Difluoro-2-tritylsulfonylethyl) naphthalene-2-carboxylate
CID 68234009
1,1,3,3,3-Pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
CID 87123800
(4-Tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
CID 87123924
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate
CID 87181284

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate (CID 157269362) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate is CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?
The InChIKey is AYIYLRXZLOOQCQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C14H18F2O6S.C14H12F2O5S.C13H16F2O6S.C13H18F2O5S.C9H8F2O5S/c1-7(14(15,16)23(19,20)21)22-12(18)13-4-8-2-9(5-13)11(17)10(3-8)6-13;1-9(14(15,16)22(18,19)20)21-13(17)12-7-6-10-4-2-3-5-11(10)8-12;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h7-10H,2-6H2,1H3,(H,19,20,21);2-9H,1H3,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);1-5H,6H2,(H,13,14,15)/p-5.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate has a molecular weight of 1606.52 g/mol, XLogP of 7.90, 20 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 157269362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).