2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate

C45H43F20O22S5-5 — CID 157463443

IUPAC2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate
SMILESC=CCOC(F)(F)CS(=O)(=O)[O-].O=C(CS(=O)(=O)[O-])OCCOc1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])C(F)(F)COC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)COCc1ccc2ccccc2c1.O=S(=O)([O-])CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F2O4S.C12H18F2O4S.C10H7F5O6S.C5H3F9O4S.C5H8F2O4S/c14-13(15,20(16,17)18)9-19-8-10-5-6-11-3-1-2-4-12(11)7-10;13-12(14,19(15,16)17)7-18-11-4-8-1-9(5-11)3-10(2-8)6-11;11-5-6(12)8(14)10(9(15)7(5)13)21-2-1-20-4(16)3-22(17,18)19;6-2(7,1-19(15,16)17)18-5(13,14)3(8,9)4(10,11)12;1-2-3-11-5(6,7)4-12(8,9)10/h1-7H,8-9H2,(H,16,17,18);8-10H,1-7H2,(H,15,16,17);1-3H2,(H,17,18,19);1H2,(H,15,16,17);2H,1,3-4H2,(H,8,9,10)/p-5
InChIKeyBUESFLVHOSTVCC-UHFFFAOYSA-I
MW1476.11 g/mol
LogP7.71
Rot. Bonds25

About 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate

2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate (PubChem CID 157463443) has the molecular formula C45H43F20O22S5-5 and a molecular weight of 1476.11 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate
PubChem CID157463443
Molecular FormulaC45H43F20O22S5-5
Molecular Weight1476.11 g/mol
Exact Mass1475.06
IUPAC Name2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate
SMILESC=CCOC(F)(F)CS(=O)(=O)[O-].O=C(CS(=O)(=O)[O-])OCCOc1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])C(F)(F)COC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)COCc1ccc2ccccc2c1.O=S(=O)([O-])CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F2O4S.C12H18F2O4S.C10H7F5O6S.C5H3F9O4S.C5H8F2O4S/c14-13(15,20(16,17)18)9-19-8-10-5-6-11-3-1-2-4-12(11)7-10;13-12(14,19(15,16)17)7-18-11-4-8-1-9(5-11)3-10(2-8)6-11;11-5-6(12)8(14)10(9(15)7(5)13)21-2-1-20-4(16)3-22(17,18)19;6-2(7,1-19(15,16)17)18-5(13,14)3(8,9)4(10,11)12;1-2-3-11-5(6,7)4-12(8,9)10/h1-7H,8-9H2,(H,16,17,18);8-10H,1-7H2,(H,15,16,17);1-3H2,(H,17,18,19);1H2,(H,15,16,17);2H,1,3-4H2,(H,8,9,10)/p-5
InChIKeyBUESFLVHOSTVCC-UHFFFAOYSA-I
XLogP7.71
TPSA358.45 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.11
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate?
The IUPAC name of 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate (CID 157463443) is 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate.
What is the SMILES notation for 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate?
The canonical SMILES for 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate is C=CCOC(F)(F)CS(=O)(=O)[O-].O=C(CS(=O)(=O)[O-])OCCOc1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])C(F)(F)COC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)COCc1ccc2ccccc2c1.O=S(=O)([O-])CC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate?
The InChIKey is BUESFLVHOSTVCC-UHFFFAOYSA-I. The full InChI is InChI=1S/C13H12F2O4S.C12H18F2O4S.C10H7F5O6S.C5H3F9O4S.C5H8F2O4S/c14-13(15,20(16,17)18)9-19-8-10-5-6-11-3-1-2-4-12(11)7-10;13-12(14,19(15,16)17)7-18-11-4-8-1-9(5-11)3-10(2-8)6-11;11-5-6(12)8(14)10(9(15)7(5)13)21-2-1-20-4(16)3-22(17,18)19;6-2(7,1-19(15,16)17)18-5(13,14)3(8,9)4(10,11)12;1-2-3-11-5(6,7)4-12(8,9)10/h1-7H,8-9H2,(H,16,17,18);8-10H,1-7H2,(H,15,16,17);1-3H2,(H,17,18,19);1H2,(H,15,16,17);2H,1,3-4H2,(H,8,9,10)/p-5.
What are the key properties of 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate?
2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate has a molecular weight of 1476.11 g/mol, XLogP of 7.71, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)-1,1-difluoroethanesulfonate;2,2-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate;1,1-difluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;2,2-difluoro-2-prop-2-enoxyethanesulfonate;2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate is sourced from PubChem (CID 157463443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).