hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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

C163H226F12O42S12 — CID 160904908

About hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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-difluoropropane-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-(1,4-oxathian-4-ium-4-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 160904908) has the molecular formula C163H226F12O42S12 and a molecular weight of 3470.34 g/mol. Its IUPAC name is hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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 Name: hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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: 160904908
• Molecular Formula: C163H226F12O42S12
• Molecular Weight: 3470.34 g/mol
• Exact Mass: 3467.20
• IUPAC Name: hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].COCCOc1ccc([S+]2CCOCC2)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C[S+]2CCCC2)cc1.COc1ccc([S+]2CCOCC2)cc1.Cc1ccc([S+]2CCOCC2)cc1
• InChI: InChI=1S/C17H25O3S.6C14H20F2O5S.C14H21OS.C13H19O3S.C13H17O2S.C11H15O2S.C11H15OS/c1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;6*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;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/h5-8,16H,9-12H2,1-4H3;6*8-11H,2-7H2,1H3,(H,18,19,20);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
• InChIKey: SPZWNQZYNVVRPV-UHFFFAOYSA-H
• XLogP: 27.28
• TPSA: 627.44 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 41
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3470.34
LogP ≤ 5	27.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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-difluoropropane-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-(1,4-oxathian-4-ium-4-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 160904908) is hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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-difluoropropane-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-(1,4-oxathian-4-ium-4-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-difluoropropane-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-(1,4-oxathian-4-ium-4-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.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].COCCOc1ccc([S+]2CCOCC2)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C[S+]2CCCC2)cc1.COc1ccc([S+]2CCOCC2)cc1.Cc1ccc([S+]2CCOCC2)cc1.

What is the InChIKey of hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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 SPZWNQZYNVVRPV-UHFFFAOYSA-H. The full InChI is InChI=1S/C17H25O3S.6C14H20F2O5S.C14H21OS.C13H19O3S.C13H17O2S.C11H15O2S.C11H15OS/c1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;6*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;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/h5-8,16H,9-12H2,1-4H3;6*8-11H,2-7H2,1H3,(H,18,19,20);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-difluoropropane-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-(1,4-oxathian-4-ium-4-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-difluoropropane-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-(1,4-oxathian-4-ium-4-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 3470.34 g/mol, XLogP of 27.28, 41 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-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-(1,4-oxathian-4-ium-4-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 160904908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).