hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone

C176H220F30O37S12 — CID 161217249

IUPAChexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone
SMILESCC(C)(C(=O)c1ccc2ccccc2c1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCCC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21OS.C16H23O2S.C16H23OS.C15H21OS.6C14H17F5O5S.C14H19OS.C13H17OS/c1-18(2,20-11-5-6-12-20)17(19)16-10-9-14-7-3-4-8-15(14)13-16;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-15(2,17-11-7-4-8-12-17)14(16)13-9-5-3-6-10-13;6*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15/h3-4,7-10,13H,5-6,11-12H2,1-2H3;4-8,15H,9-12H2,1-3H3;6-9H,4-5,10-12H2,1-3H3;3,5-6,9-10H,4,7-8,11-12H2,1-2H3;6*7-10H,1-6H2,(H,21,22,23);3-5,8-9H,6-7,10-11H2,1-2H3;1,3-4,7-8H,2,5-6,9-11H2/q4*+1;;;;;;;2*+1/p-6
InChIKeyUXAKFAYYDRCROO-UHFFFAOYSA-H
MW3882.40 g/mol
LogP36.80
Rot. Bonds42

About hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone

hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone (PubChem CID 161217249) has the molecular formula C176H220F30O37S12 and a molecular weight of 3882.40 g/mol. Its IUPAC name is hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone.

Molecular Properties

Compound Namehexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone
PubChem CID161217249
Molecular FormulaC176H220F30O37S12
Molecular Weight3882.40 g/mol
Exact Mass3879.15
IUPAC Namehexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone
SMILESCC(C)(C(=O)c1ccc2ccccc2c1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCCC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21OS.C16H23O2S.C16H23OS.C15H21OS.6C14H17F5O5S.C14H19OS.C13H17OS/c1-18(2,20-11-5-6-12-20)17(19)16-10-9-14-7-3-4-8-15(14)13-16;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-15(2,17-11-7-4-8-12-17)14(16)13-9-5-3-6-10-13;6*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15/h3-4,7-10,13H,5-6,11-12H2,1-2H3;4-8,15H,9-12H2,1-3H3;6-9H,4-5,10-12H2,1-3H3;3,5-6,9-10H,4,7-8,11-12H2,1-2H3;6*7-10H,1-6H2,(H,21,22,23);3-5,8-9H,6-7,10-11H2,1-2H3;1,3-4,7-8H,2,5-6,9-11H2/q4*+1;;;;;;;2*+1/p-6
InChIKeyUXAKFAYYDRCROO-UHFFFAOYSA-H
XLogP36.80
TPSA612.65 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003882.40
LogP ≤ 536.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone?
The IUPAC name of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone (CID 161217249) is hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone.
What is the SMILES notation for hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone?
The canonical SMILES for hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone is CC(C)(C(=O)c1ccc2ccccc2c1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCCC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone?
The InChIKey is UXAKFAYYDRCROO-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H21OS.C16H23O2S.C16H23OS.C15H21OS.6C14H17F5O5S.C14H19OS.C13H17OS/c1-18(2,20-11-5-6-12-20)17(19)16-10-9-14-7-3-4-8-15(14)13-16;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-15(2,17-11-7-4-8-12-17)14(16)13-9-5-3-6-10-13;6*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15/h3-4,7-10,13H,5-6,11-12H2,1-2H3;4-8,15H,9-12H2,1-3H3;6-9H,4-5,10-12H2,1-3H3;3,5-6,9-10H,4,7-8,11-12H2,1-2H3;6*7-10H,1-6H2,(H,21,22,23);3-5,8-9H,6-7,10-11H2,1-2H3;1,3-4,7-8H,2,5-6,9-11H2/q4*+1;;;;;;;2*+1/p-6.
What are the key properties of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone?
hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone has a molecular weight of 3882.40 g/mol, XLogP of 36.80, 42 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone is sourced from PubChem (CID 161217249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).