hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium

C164H210F30O41S12 — CID 160546832

IUPAChexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)cc1.COCCOc1ccc([S+]2CCOCC2)cc1.COc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C[S+]2CCCC2)cc1.COc1ccc([S+]2CCOCC2)cc1.Cc1ccc([S+]2CCOCC2)cc1.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/C18H27O2S.6C14H17F5O5S.C14H21OS.C13H19O3S.C13H17O2S.C11H15O2S.C11H15OS/c1-18(2,3)17(21-12-6-5-7-13-21)16(19)14-8-10-15(20-4)11-9-14;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(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-14-6-7-16-12-2-4-13(5-3-12)17-10-8-15-9-11-17;1-15-12-6-4-11(5-7-12)13(14)10-16-8-2-3-9-16;1-12-10-2-4-11(5-3-10)14-8-6-13-7-9-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h8-11,17H,5-7,12-13H2,1-4H3;6*7-10H,1-6H2,(H,21,22,23);4-7H,8-11H2,1-3H3;2-5H,6-11H2,1H3;4-7H,2-3,8-10H2,1H3;2-5H,6-9H2,1H3;2-5H,6-9H2,1H3/q+1;;;;;;;5*+1/p-6
InChIKeyQXNSVLPDMGBTDC-UHFFFAOYSA-H
MW3792.19 g/mol
LogP31.69
Rot. Bonds41

About hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium

hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium (PubChem CID 160546832) has the molecular formula C164H210F30O41S12 and a molecular weight of 3792.19 g/mol. Its IUPAC name is hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium.

Molecular Properties

Compound Namehexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium
PubChem CID160546832
Molecular FormulaC164H210F30O41S12
Molecular Weight3792.19 g/mol
Exact Mass3789.05
IUPAC Namehexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)cc1.COCCOc1ccc([S+]2CCOCC2)cc1.COc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C[S+]2CCCC2)cc1.COc1ccc([S+]2CCOCC2)cc1.Cc1ccc([S+]2CCOCC2)cc1.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/C18H27O2S.6C14H17F5O5S.C14H21OS.C13H19O3S.C13H17O2S.C11H15O2S.C11H15OS/c1-18(2,3)17(21-12-6-5-7-13-21)16(19)14-8-10-15(20-4)11-9-14;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(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-14-6-7-16-12-2-4-13(5-3-12)17-10-8-15-9-11-17;1-15-12-6-4-11(5-7-12)13(14)10-16-8-2-3-9-16;1-12-10-2-4-11(5-3-10)14-8-6-13-7-9-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h8-11,17H,5-7,12-13H2,1-4H3;6*7-10H,1-6H2,(H,21,22,23);4-7H,8-11H2,1-3H3;2-5H,6-11H2,1H3;4-7H,2-3,8-10H2,1H3;2-5H,6-9H2,1H3;2-5H,6-9H2,1H3/q+1;;;;;;;5*+1/p-6
InChIKeyQXNSVLPDMGBTDC-UHFFFAOYSA-H
XLogP31.69
TPSA618.21 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds41
Heavy Atoms247
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003792.19
LogP ≤ 531.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Analyze hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium 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);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium?
The IUPAC name of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium (CID 160546832) is hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium.
What is the SMILES notation for hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium?
The canonical SMILES for hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.COCCOc1ccc([S+]2CCOCC2)cc1.COc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C[S+]2CCCC2)cc1.COc1ccc([S+]2CCOCC2)cc1.Cc1ccc([S+]2CCOCC2)cc1.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);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium?
The InChIKey is QXNSVLPDMGBTDC-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H27O2S.6C14H17F5O5S.C14H21OS.C13H19O3S.C13H17O2S.C11H15O2S.C11H15OS/c1-18(2,3)17(21-12-6-5-7-13-21)16(19)14-8-10-15(20-4)11-9-14;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(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-14-6-7-16-12-2-4-13(5-3-12)17-10-8-15-9-11-17;1-15-12-6-4-11(5-7-12)13(14)10-16-8-2-3-9-16;1-12-10-2-4-11(5-3-10)14-8-6-13-7-9-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h8-11,17H,5-7,12-13H2,1-4H3;6*7-10H,1-6H2,(H,21,22,23);4-7H,8-11H2,1-3H3;2-5H,6-11H2,1H3;4-7H,2-3,8-10H2,1H3;2-5H,6-9H2,1H3;2-5H,6-9H2,1H3/q+1;;;;;;;5*+1/p-6.
What are the key properties of hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium?
hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium has a molecular weight of 3792.19 g/mol, XLogP of 31.69, 41 rotatable bonds, 0 hydrogen bond donors, and 41 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);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium is sourced from PubChem (CID 160546832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).