2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine

C114H189NO49S9-8 — CID 158349832

IUPAC2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine
SMILESC1C2CC3CC1CC(C2)C3.C1C2CC3CC1CC(C2)C3.C1CC2CCC1C2.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)OCCS(=O)(=O)[O-].CC(=O)OCOC(=O)CS(=O)(=O)[O-].CCC(=O)OCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].O=C1OC2CC3CC1C2C3.O=S1(=O)OC2CC3CC2C1C3.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/2C10H16.C10H8.C8H10O2.C7H10O3S.C7H12.C6H10O7S.C6H6.C5H5N.C5H8O7S.6C4H8O5S.8C2H6/c2*1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-6-10-8-4-3-7-9(10)5-1;9-8-6-2-4-1-5(6)7(3-4)10-8;8-11(9)7-3-4-1-5(7)6(2-4)10-11;1-2-7-4-3-6(1)5-7;1-2-5(7)12-4-13-6(8)3-14(9,10)11;2*1-2-4-6-5-3-1;1-4(6)11-3-12-5(7)2-13(8,9)10;1-4(5)9-2-3-10(6,7)8;5*1-2-9-4(5)3-10(6,7)8;8*1-2/h2*7-10H,1-6H2;1-8H;4-7H,1-3H2;4-7H,1-3H2;6-7H,1-5H2;2-4H2,1H3,(H,9,10,11);1-6H;1-5H;2-3H2,1H3,(H,8,9,10);6*2-3H2,1H3,(H,6,7,8);8*1-2H3/p-8
InChIKeyGSEGROUJYAJAAK-UHFFFAOYSA-F
MW2646.33 g/mol
LogP15.30
Rot. Bonds27

About 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine

2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine (PubChem CID 158349832) has the molecular formula C114H189NO49S9-8 and a molecular weight of 2646.33 g/mol. Its IUPAC name is 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine.

Molecular Properties

Compound Name2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine
PubChem CID158349832
Molecular FormulaC114H189NO49S9-8
Molecular Weight2646.33 g/mol
Exact Mass2643.99
IUPAC Name2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine
SMILESC1C2CC3CC1CC(C2)C3.C1C2CC3CC1CC(C2)C3.C1CC2CCC1C2.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)OCCS(=O)(=O)[O-].CC(=O)OCOC(=O)CS(=O)(=O)[O-].CCC(=O)OCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].O=C1OC2CC3CC1C2C3.O=S1(=O)OC2CC3CC2C1C3.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/2C10H16.C10H8.C8H10O2.C7H10O3S.C7H12.C6H10O7S.C6H6.C5H5N.C5H8O7S.6C4H8O5S.8C2H6/c2*1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-6-10-8-4-3-7-9(10)5-1;9-8-6-2-4-1-5(6)7(3-4)10-8;8-11(9)7-3-4-1-5(7)6(2-4)10-11;1-2-7-4-3-6(1)5-7;1-2-5(7)12-4-13-6(8)3-14(9,10)11;2*1-2-4-6-5-3-1;1-4(6)11-3-12-5(7)2-13(8,9)10;1-4(5)9-2-3-10(6,7)8;5*1-2-9-4(5)3-10(6,7)8;8*1-2/h2*7-10H,1-6H2;1-8H;4-7H,1-3H2;4-7H,1-3H2;6-7H,1-5H2;2-4H2,1H3,(H,9,10,11);1-6H;1-5H;2-3H2,1H3,(H,8,9,10);6*2-3H2,1H3,(H,6,7,8);8*1-2H3/p-8
InChIKeyGSEGROUJYAJAAK-UHFFFAOYSA-F
XLogP15.30
TPSA803.16 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds27
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002646.33
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine with MolForge

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Related Compounds

ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 90863879
benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 162055204
bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate
CID 91589235
2-acetyloxyethanesulfonate;adamantane
CID 90789573
(3S)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 166892197
sodium 2-propanoyloxyethanesulfonate
CID 172853744
bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium);bis([4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium)
CID 160588942
sodium;bis([4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 159137863
sodium;bis(diphenyl(trifluoromethyl)sulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 159241247
2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
CID 157244751
2-(2,2-dimethylbutanoyloxy)ethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 162073805
sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(5-phenyldibenzothiophen-5-ium);bromide
CID 159127416

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine?
The IUPAC name of 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine (CID 158349832) is 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine.
What is the SMILES notation for 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine?
The canonical SMILES for 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine is C1C2CC3CC1CC(C2)C3.C1C2CC3CC1CC(C2)C3.C1CC2CCC1C2.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)OCCS(=O)(=O)[O-].CC(=O)OCOC(=O)CS(=O)(=O)[O-].CCC(=O)OCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].O=C1OC2CC3CC1C2C3.O=S1(=O)OC2CC3CC2C1C3.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.
What is the InChIKey of 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine?
The InChIKey is GSEGROUJYAJAAK-UHFFFAOYSA-F. The full InChI is InChI=1S/2C10H16.C10H8.C8H10O2.C7H10O3S.C7H12.C6H10O7S.C6H6.C5H5N.C5H8O7S.6C4H8O5S.8C2H6/c2*1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-6-10-8-4-3-7-9(10)5-1;9-8-6-2-4-1-5(6)7(3-4)10-8;8-11(9)7-3-4-1-5(7)6(2-4)10-11;1-2-7-4-3-6(1)5-7;1-2-5(7)12-4-13-6(8)3-14(9,10)11;2*1-2-4-6-5-3-1;1-4(6)11-3-12-5(7)2-13(8,9)10;1-4(5)9-2-3-10(6,7)8;5*1-2-9-4(5)3-10(6,7)8;8*1-2/h2*7-10H,1-6H2;1-8H;4-7H,1-3H2;4-7H,1-3H2;6-7H,1-5H2;2-4H2,1H3,(H,9,10,11);1-6H;1-5H;2-3H2,1H3,(H,8,9,10);6*2-3H2,1H3,(H,6,7,8);8*1-2H3/p-8.
What are the key properties of 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine?
2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine has a molecular weight of 2646.33 g/mol, XLogP of 15.30, 27 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethanesulfonate;2-(acetyloxymethoxy)-2-oxoethanesulfonate;adamantane;benzene;bicyclo[2.2.1]heptane;ethane;pentakis(2-ethoxy-2-oxoethanesulfonate);naphthalene;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;2-oxo-2-(propanoyloxymethoxy)ethanesulfonate;pyridine is sourced from PubChem (CID 158349832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).