6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate

C46H52F6O12S2-2 — CID 159132426

IUPAC6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate
SMILESCC(C)(C)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=S(=O)([O-])c1ccc2cc(OC3C4CC5CC(C4)CC3C5)ccc2c1
InChIInChI=1S/C20H22O4S.C16H22F2O4.C10H10F4O4S/c21-25(22,23)19-4-2-14-10-18(3-1-15(14)11-19)24-20-16-6-12-5-13(8-16)9-17(20)7-12;1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9;1-10(2,3)18-8-4(11)6(13)9(19(15,16)17)7(14)5(8)12/h1-4,10-13,16-17,20H,5-9H2,(H,21,22,23);9-12H,3-8H2,1-2H3;1-3H3,(H,15,16,17)/p-2
InChIKeyKHBJAQYZWYBRIJ-UHFFFAOYSA-L
MW975.03 g/mol
LogP9.21
Rot. Bonds9

About 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate

6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate (PubChem CID 159132426) has the molecular formula C46H52F6O12S2-2 and a molecular weight of 975.03 g/mol. Its IUPAC name is 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate.

Molecular Properties

Compound Name6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate
PubChem CID159132426
Molecular FormulaC46H52F6O12S2-2
Molecular Weight975.03 g/mol
Exact Mass974.28
IUPAC Name6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate
SMILESCC(C)(C)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=S(=O)([O-])c1ccc2cc(OC3C4CC5CC(C4)CC3C5)ccc2c1
InChIInChI=1S/C20H22O4S.C16H22F2O4.C10H10F4O4S/c21-25(22,23)19-4-2-14-10-18(3-1-15(14)11-19)24-20-16-6-12-5-13(8-16)9-17(20)7-12;1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9;1-10(2,3)18-8-4(11)6(13)9(19(15,16)17)7(14)5(8)12/h1-4,10-13,16-17,20H,5-9H2,(H,21,22,23);9-12H,3-8H2,1-2H3;1-3H3,(H,15,16,17)/p-2
InChIKeyKHBJAQYZWYBRIJ-UHFFFAOYSA-L
XLogP9.21
TPSA185.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.03
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[9,10-Bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate
CID 59680605
1,1,2,2,3,3-Hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 87413286
2-Cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate
CID 87413287
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
CID 87491699
Tert-butyl 2-[3,5-dimethyl-4-[[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]sulfonyloxy-diphenyl-lambda4-sulfanyl]phenoxy]acetate
CID 87491703
1-Butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 123159404
4-[2,3,5,6-Tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[(2-methyl-3,6-disulfo-1,2-dihydronaphthalen-1-yl)oxy]phenyl]phenoxy]naphthalene-2,7-disulfonic acid
CID 134404688
2-[4-[4-[2-(4-Fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl 4-methylbenzenesulfonate
CID 134580065
Bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
CID 138564335
Dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate
CID 138564362
Bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate
CID 138567012
Bis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
CID 138567032

Frequently Asked Questions

What is the IUPAC name of 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate?
The IUPAC name of 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate (CID 159132426) is 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate.
What is the SMILES notation for 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate?
The canonical SMILES for 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate is CC(C)(C)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=S(=O)([O-])c1ccc2cc(OC3C4CC5CC(C4)CC3C5)ccc2c1.
What is the InChIKey of 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate?
The InChIKey is KHBJAQYZWYBRIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22O4S.C16H22F2O4.C10H10F4O4S/c21-25(22,23)19-4-2-14-10-18(3-1-15(14)11-19)24-20-16-6-12-5-13(8-16)9-17(20)7-12;1-15(22-13(19)8-21-14(20)16(2,17)18)11-4-9-3-10(6-11)7-12(15)5-9;1-10(2,3)18-8-4(11)6(13)9(19(15,16)17)7(14)5(8)12/h1-4,10-13,16-17,20H,5-9H2,(H,21,22,23);9-12H,3-8H2,1-2H3;1-3H3,(H,15,16,17)/p-2.
What are the key properties of 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate?
6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate has a molecular weight of 975.03 g/mol, XLogP of 9.21, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-adamantyloxy)naphthalene-2-sulfonate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;2,3,5,6-tetrafluoro-4-[(2-methylpropan-2-yl)oxy]benzenesulfonate is sourced from PubChem (CID 159132426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).