1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate

C95H104F15O37S8-7 — CID 164994520

IUPAC1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate
SMILESCC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC(OC(=O)c1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].CC(OCCOc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].CC(OCCOc1ccccc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc(F)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccccc1)C(F)(F)S(=O)(=O)[O-].Cc1ccc(S(=O)(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H38F2O8S.C15H16F2O5S.C14H12F2O5S.C11H14F2O5S.C10H12F2O6S2.C9H9F3O4S.C9H10F2O4S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-11(15(16,17)23(18,19)20)21-9-10-22-14-8-4-6-12-5-2-3-7-13(12)14;1-9(14(15,16)22(18,19)20)21-13(17)12-8-4-6-10-5-2-3-7-11(10)12;1-9(11(12,13)19(14,15)16)17-7-8-18-10-5-3-2-4-6-10;1-7-3-5-9(6-4-7)19(13,14)18-8(2)10(11,12)20(15,16)17;1-6(9(11,12)17(13,14)15)16-8-4-2-7(10)3-5-8;1-7(9(10,11)16(12,13)14)15-8-5-3-2-4-6-8/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);2-8,11H,9-10H2,1H3,(H,18,19,20);2-9H,1H3,(H,18,19,20);2-6,9H,7-8H2,1H3,(H,14,15,16);3-6,8H,1-2H3,(H,15,16,17);2-6H,1H3,(H,13,14,15);2-7H,1H3,(H,12,13,14)/p-7
InChIKeyHIYHEODJGHPJAV-UHFFFAOYSA-G
MW2379.35 g/mol
LogP15.50
Rot. Bonds38

About 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate

1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 164994520) has the molecular formula C95H104F15O37S8-7 and a molecular weight of 2379.35 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate
PubChem CID164994520
Molecular FormulaC95H104F15O37S8-7
Molecular Weight2379.35 g/mol
Exact Mass2377.38
IUPAC Name1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate
SMILESCC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC(OC(=O)c1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].CC(OCCOc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].CC(OCCOc1ccccc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc(F)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccccc1)C(F)(F)S(=O)(=O)[O-].Cc1ccc(S(=O)(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H38F2O8S.C15H16F2O5S.C14H12F2O5S.C11H14F2O5S.C10H12F2O6S2.C9H9F3O4S.C9H10F2O4S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-11(15(16,17)23(18,19)20)21-9-10-22-14-8-4-6-12-5-2-3-7-13(12)14;1-9(14(15,16)22(18,19)20)21-13(17)12-8-4-6-10-5-2-3-7-11(10)12;1-9(11(12,13)19(14,15)16)17-7-8-18-10-5-3-2-4-6-10;1-7-3-5-9(6-4-7)19(13,14)18-8(2)10(11,12)20(15,16)17;1-6(9(11,12)17(13,14)15)16-8-4-2-7(10)3-5-8;1-7(9(10,11)16(12,13)14)15-8-5-3-2-4-6-8/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);2-8,11H,9-10H2,1H3,(H,18,19,20);2-9H,1H3,(H,18,19,20);2-6,9H,7-8H2,1H3,(H,14,15,16);3-6,8H,1-2H3,(H,15,16,17);2-6H,1H3,(H,13,14,15);2-7H,1H3,(H,12,13,14)/p-7
InChIKeyHIYHEODJGHPJAV-UHFFFAOYSA-G
XLogP15.50
TPSA602.96 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds38
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002379.35
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate with MolForge

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Related Compounds

[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 154615084
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,2-trifluoroethanesulfonate);2-(1-adamantyl)-1,1-difluoroethanesulfonate;bis(4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate);2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;1,1,2-trifluoro-3-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
CID 157237875
4-[2-(4-Ethenyl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;3-(5-ethenylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-[2-(3-ethenylphenoxy)acetyl]benzenesulfonate;4-(3-ethenylphenoxy)benzenesulfonate;4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 157383611
1-Tert-butyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-tert-butyl-7-[(2-methylpropan-2-yl)oxy]naphthalene;2-tert-butyl-3-[(2-methylpropan-2-yl)oxy]naphthalene;2-tert-butyl-7-[(2-methylpropan-2-yl)oxy]naphthalene;1-tert-butyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylbenzene;9-(4-tert-butylphenyl)-9-[4-[(2-methylpropan-2-yl)oxy]phenyl]fluorene;(4-tert-butylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone;ethane;methyl 2-[2-(2,5-ditert-butyl-3,6-difluorophenoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonate
CID 157856035
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 158057951
2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 158062225
2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
CID 158240172
2-Tert-butyl-3,6-dimethyl-7-[(2-methylpropan-2-yl)oxy]naphthalene;1-tert-butyl-2-methyl-4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylbenzene;4-tert-butyl-2-methyl-1-[(2-methylpropan-2-yl)oxy]benzene;1-tert-butyl-3-methyl-7-[(2-methylpropan-2-yl)oxy]naphthalene;2-tert-butyl-6-methyl-3-[(2-methylpropan-2-yl)oxy]naphthalene;(4-tert-butyl-3-methylphenyl)-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]methanone;9-(4-tert-butylphenyl)-2,7-dimethyl-9-[4-[(2-methylpropan-2-yl)oxy]phenyl]fluorene;methyl 2-[2-(2,5-ditert-butyl-3,6-difluorophenoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonate
CID 158450779
Bis(3,4-dimethylphenyl)methanone;1-butan-2-yl-4,5-dimethylcyclohexene;2-(3,4-dimethylbenzoyl)oxyethyl 3,4-dimethylbenzoate;4-(3,4-dimethylcyclohexa-1,5-dien-1-yl)sulfanyl-1,2-dimethylbenzene;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)propan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;5,6,7,8-tetramethylbicyclo[2.2.2]oct-2-ene;1,2,3,4-tetramethylcyclobutane;1,2,3,4-tetramethylcyclopentane;1,4,5,8-tetramethylnaphthalene
CID 158505363
(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylate;(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 5-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-indene-2-carboxylate;(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 5-(2-methylprop-2-enoyloxy)naphthalene-1-carboxylate;1-methoxysulfonylpropan-2-yl 7-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)naphthalene-1-carboxylate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 7-(2-methylprop-2-enoyloxy)naphthalene-1-carboxylate
CID 158574013
sodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2-(2-methylprop-2-enoyloxy)ethyl 2-[(6E)-3-benzyl-6-benzylidenexanthen-9-yl]benzoate;2-(2-methylprop-2-enoyloxy)ethyl 2-[(6E)-3-propyl-6-propylidenexanthen-9-yl]benzoate;methylsulfonyl(trifluoromethylsulfonyl)azanide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 158864908
Bis(3,4-dimethylphenyl)methanone;2-(3,4-dimethylbenzoyl)oxyethyl 3,4-dimethylbenzoate;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)propan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfanyl-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene
CID 158917610

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate (CID 164994520) is 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate is CC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC(OC(=O)c1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].CC(OCCOc1cccc2ccccc12)C(F)(F)S(=O)(=O)[O-].CC(OCCOc1ccccc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc(F)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccccc1)C(F)(F)S(=O)(=O)[O-].Cc1ccc(S(=O)(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate?
The InChIKey is HIYHEODJGHPJAV-UHFFFAOYSA-G. The full InChI is InChI=1S/C27H38F2O8S.C15H16F2O5S.C14H12F2O5S.C11H14F2O5S.C10H12F2O6S2.C9H9F3O4S.C9H10F2O4S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-11(15(16,17)23(18,19)20)21-9-10-22-14-8-4-6-12-5-2-3-7-13(12)14;1-9(14(15,16)22(18,19)20)21-13(17)12-8-4-6-10-5-2-3-7-11(10)12;1-9(11(12,13)19(14,15)16)17-7-8-18-10-5-3-2-4-6-10;1-7-3-5-9(6-4-7)19(13,14)18-8(2)10(11,12)20(15,16)17;1-6(9(11,12)17(13,14)15)16-8-4-2-7(10)3-5-8;1-7(9(10,11)16(12,13)14)15-8-5-3-2-4-6-8/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);2-8,11H,9-10H2,1H3,(H,18,19,20);2-9H,1H3,(H,18,19,20);2-6,9H,7-8H2,1H3,(H,14,15,16);3-6,8H,1-2H3,(H,15,16,17);2-6H,1H3,(H,13,14,15);2-7H,1H3,(H,12,13,14)/p-7.
What are the key properties of 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate?
1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 2379.35 g/mol, XLogP of 15.50, 38 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-fluorophenoxy)propane-1-sulfonate;1,1-difluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(2-naphthalen-1-yloxyethoxy)propane-1-sulfonate;1,1-difluoro-2-(2-phenoxyethoxy)propane-1-sulfonate;1,1-difluoro-2-phenoxypropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 164994520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).