2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate

C93H106NO47S9-9 — CID 159840945

IUPAC2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate
SMILESCc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1N.Cc1cc(C)cc(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])c(O)c1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1C.Cc1ccc(C)c(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccc(O)c(C(=O)OCCS(=O)(=O)[O-])c1.Cc1cccc(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccccc1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/3C11H14O5S.C10H13NO5S.2C10H12O6S.3C10H12O5S/c1-8-5-9(2)7-10(6-8)11(12)16-3-4-17(13,14)15;1-8-3-4-10(7-9(8)2)11(12)16-5-6-17(13,14)15;1-8-3-4-9(2)10(7-8)11(12)16-5-6-17(13,14)15;1-7-6-8(2-3-9(7)11)10(12)16-4-5-17(13,14)15;1-7-2-3-9(11)8(6-7)10(12)16-4-5-17(13,14)15;1-7-2-3-8(9(11)6-7)10(12)16-4-5-17(13,14)15;1-8-2-4-9(5-3-8)10(11)15-6-7-16(12,13)14;1-8-3-2-4-9(7-8)10(11)15-5-6-16(12,13)14;1-8-4-2-3-5-9(8)10(11)15-6-7-16(12,13)14/h5-7H,3-4H2,1-2H3,(H,13,14,15);2*3-4,7H,5-6H2,1-2H3,(H,13,14,15);2-3,6H,4-5,11H2,1H3,(H,13,14,15);2*2-3,6,11H,4-5H2,1H3,(H,13,14,15);2-5H,6-7H2,1H3,(H,12,13,14);2-4,7H,5-6H2,1H3,(H,12,13,14);2-5H,6-7H2,1H3,(H,12,13,14)/p-9
InChIKeyNORADCIODAADGO-UHFFFAOYSA-E
MW2278.43 g/mol
LogP6.19
Rot. Bonds36

About 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate

2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate (PubChem CID 159840945) has the molecular formula C93H106NO47S9-9 and a molecular weight of 2278.43 g/mol. Its IUPAC name is 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate
PubChem CID159840945
Molecular FormulaC93H106NO47S9-9
Molecular Weight2278.43 g/mol
Exact Mass2276.35
IUPAC Name2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate
SMILESCc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1N.Cc1cc(C)cc(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])c(O)c1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1C.Cc1ccc(C)c(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccc(O)c(C(=O)OCCS(=O)(=O)[O-])c1.Cc1cccc(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccccc1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/3C11H14O5S.C10H13NO5S.2C10H12O6S.3C10H12O5S/c1-8-5-9(2)7-10(6-8)11(12)16-3-4-17(13,14)15;1-8-3-4-10(7-9(8)2)11(12)16-5-6-17(13,14)15;1-8-3-4-9(2)10(7-8)11(12)16-5-6-17(13,14)15;1-7-6-8(2-3-9(7)11)10(12)16-4-5-17(13,14)15;1-7-2-3-9(11)8(6-7)10(12)16-4-5-17(13,14)15;1-7-2-3-8(9(11)6-7)10(12)16-4-5-17(13,14)15;1-8-2-4-9(5-3-8)10(11)15-6-7-16(12,13)14;1-8-3-2-4-9(7-8)10(11)15-5-6-16(12,13)14;1-8-4-2-3-5-9(8)10(11)15-6-7-16(12,13)14/h5-7H,3-4H2,1-2H3,(H,13,14,15);2*3-4,7H,5-6H2,1-2H3,(H,13,14,15);2-3,6H,4-5,11H2,1H3,(H,13,14,15);2*2-3,6,11H,4-5H2,1H3,(H,13,14,15);2-5H,6-7H2,1H3,(H,12,13,14);2-4,7H,5-6H2,1H3,(H,12,13,14);2-5H,6-7H2,1H3,(H,12,13,14)/p-9
InChIKeyNORADCIODAADGO-UHFFFAOYSA-E
XLogP6.19
TPSA817.98 Ų
H-Bond Donors3
H-Bond Acceptors48
Rotatable Bonds36
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002278.43
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-diiodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonate
CID 165036672
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate
CID 158623764
benzoyl 2,5-dimethylbenzoate
CID 87941827
2-(4-amino-3-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;2-(3-bromo-5-iodobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-hydroxy-5-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodo-3-methylbenzoyl)oxypropane-1-sulfonic acid
CID 162236359
[(4-methylphenyl)sulfonylamino] 2-methylbenzoate
CID 91412812
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate
CID 42977014
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonate;2-(4-amino-3-fluorobenzoyl)oxyethanesulfonate;2-(4-amino-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(2,4-difluorobenzoyl)oxyethanesulfonate;2-(3,5-difluorobenzoyl)oxyethanesulfonate;2-(2-fluorobenzoyl)oxyethanesulfonate;2-(3-fluorobenzoyl)oxyethanesulfonate;2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonate
CID 157087971
(2-aminophenyl)-(2-hydroxy-5-methylphenyl)methanone
CID 10680803

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate?
The IUPAC name of 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate (CID 159840945) is 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate is Cc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1N.Cc1cc(C)cc(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])c(O)c1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1C.Cc1ccc(C)c(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccc(O)c(C(=O)OCCS(=O)(=O)[O-])c1.Cc1cccc(C(=O)OCCS(=O)(=O)[O-])c1.Cc1ccccc1C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate?
The InChIKey is NORADCIODAADGO-UHFFFAOYSA-E. The full InChI is InChI=1S/3C11H14O5S.C10H13NO5S.2C10H12O6S.3C10H12O5S/c1-8-5-9(2)7-10(6-8)11(12)16-3-4-17(13,14)15;1-8-3-4-10(7-9(8)2)11(12)16-5-6-17(13,14)15;1-8-3-4-9(2)10(7-8)11(12)16-5-6-17(13,14)15;1-7-6-8(2-3-9(7)11)10(12)16-4-5-17(13,14)15;1-7-2-3-9(11)8(6-7)10(12)16-4-5-17(13,14)15;1-7-2-3-8(9(11)6-7)10(12)16-4-5-17(13,14)15;1-8-2-4-9(5-3-8)10(11)15-6-7-16(12,13)14;1-8-3-2-4-9(7-8)10(11)15-5-6-16(12,13)14;1-8-4-2-3-5-9(8)10(11)15-6-7-16(12,13)14/h5-7H,3-4H2,1-2H3,(H,13,14,15);2*3-4,7H,5-6H2,1-2H3,(H,13,14,15);2-3,6H,4-5,11H2,1H3,(H,13,14,15);2*2-3,6,11H,4-5H2,1H3,(H,13,14,15);2-5H,6-7H2,1H3,(H,12,13,14);2-4,7H,5-6H2,1H3,(H,12,13,14);2-5H,6-7H2,1H3,(H,12,13,14)/p-9.
What are the key properties of 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate?
2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate has a molecular weight of 2278.43 g/mol, XLogP of 6.19, 36 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate is sourced from PubChem (CID 159840945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).