2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)

C149H174F18O37S12 — CID 159991273

About 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)

2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) (PubChem CID 159991273) has the molecular formula C149H174F18O37S12 and a molecular weight of 3283.76 g/mol. Its IUPAC name is 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium).

Molecular Properties

• Compound Name: 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
• PubChem CID: 159991273
• Molecular Formula: C149H174F18O37S12
• Molecular Weight: 3283.76 g/mol
• Exact Mass: 3280.81
• IUPAC Name: 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
• SMILES: CC(=O)OCCS(=O)(=O)[O-].CC(C)(C)C(=O)OCCS(=O)(=O)[O-].CC(C)CC(=O)OCCS(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2
• InChI: InChI=1S/6C16H16F3OS.C13H18O6S.C13H20O5S.C9H10O5S.2C7H14O5S.C4H8O5S/c6*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;1-7(2,3)6(8)12-4-5-13(9,10)11;1-6(2)5-7(8)12-3-4-13(9,10)11;1-4(5)9-2-3-10(6,7)8/h6*1-2,5-8H,3-4,9-11H2;8-10H,1-7H2,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);1-5H,6-7H2,(H,11,12,13);4-5H2,1-3H3,(H,9,10,11);6H,3-5H2,1-2H3,(H,9,10,11);2-3H2,1H3,(H,6,7,8)/q6*+1;;;;;;/p-6
• InChIKey: OGZADKYQDAQHNK-UHFFFAOYSA-H
• XLogP: 28.80
• TPSA: 573.45 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 41
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3283.76
LogP ≤ 5	28.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?

The IUPAC name of 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) (CID 159991273) is 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium).

What is the SMILES notation for 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?

The canonical SMILES for 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) is CC(=O)OCCS(=O)(=O)[O-].CC(C)(C)C(=O)OCCS(=O)(=O)[O-].CC(C)CC(=O)OCCS(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccccc1.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.

What is the InChIKey of 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?

The InChIKey is OGZADKYQDAQHNK-UHFFFAOYSA-H. The full InChI is InChI=1S/6C16H16F3OS.C13H18O6S.C13H20O5S.C9H10O5S.2C7H14O5S.C4H8O5S/c6*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;1-7(2,3)6(8)12-4-5-13(9,10)11;1-6(2)5-7(8)12-3-4-13(9,10)11;1-4(5)9-2-3-10(6,7)8/h6*1-2,5-8H,3-4,9-11H2;8-10H,1-7H2,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);1-5H,6-7H2,(H,11,12,13);4-5H2,1-3H3,(H,9,10,11);6H,3-5H2,1-2H3,(H,9,10,11);2-3H2,1H3,(H,6,7,8)/q6*+1;;;;;;/p-6.

What are the key properties of 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?

2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) has a molecular weight of 3283.76 g/mol, XLogP of 28.80, 41 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-benzoyloxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(3-methylbutanoyloxy)ethanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;hexakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) is sourced from PubChem (CID 159991273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).