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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)

C155H174F30O37S12 — CID 160565145

IUPAC2-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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)
SMILESCC(=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)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(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
InChIInChI=1S/6C17H16F5OS.C13H18O6S.C13H20O5S.C9H10O5S.2C7H14O5S.C4H8O5S/c6*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)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
InChIKeyQZUYWPNKFWJXOB-UHFFFAOYSA-H
MW3583.80 g/mol
LogP32.61
Rot. Bonds47

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-(2,2,3,3,3-pentafluoropropoxy)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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) (PubChem CID 160565145) has the molecular formula C155H174F30O37S12 and a molecular weight of 3583.80 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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium).

Molecular Properties

Compound Name2-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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)
PubChem CID160565145
Molecular FormulaC155H174F30O37S12
Molecular Weight3583.80 g/mol
Exact Mass3580.79
IUPAC Name2-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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)
SMILESCC(=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)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(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
InChIInChI=1S/6C17H16F5OS.C13H18O6S.C13H20O5S.C9H10O5S.2C7H14O5S.C4H8O5S/c6*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)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
InChIKeyQZUYWPNKFWJXOB-UHFFFAOYSA-H
XLogP32.61
TPSA573.45 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds47
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003583.80
LogP ≤ 532.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate
CID 139973418

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-(2,2,3,3,3-pentafluoropropoxy)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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) (CID 160565145) 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-(2,2,3,3,3-pentafluoropropoxy)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-(2,2,3,3,3-pentafluoropropoxy)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-(2,2,3,3,3-pentafluoropropoxy)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)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)?
The InChIKey is QZUYWPNKFWJXOB-UHFFFAOYSA-H. The full InChI is InChI=1S/6C17H16F5OS.C13H18O6S.C13H20O5S.C9H10O5S.2C7H14O5S.C4H8O5S/c6*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)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-(2,2,3,3,3-pentafluoropropoxy)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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) has a molecular weight of 3583.80 g/mol, XLogP of 32.61, 47 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-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) is sourced from PubChem (CID 160565145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).