2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride

C77H61Cl2N5O38S4 — CID 161302245

IUPAC2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride
SMILESC1CCOC1.CC(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NO.O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(O)cc1)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(CO)cc1.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H11NO9S.C16H13NO7S.C15H9NO8S.C9H5NO5.C9H4O5.C7H7ClO2S.C4H8O.ClH.H3NO/c1-9(19)26-11-3-5-12(6-4-11)28(24,25)27-18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21;18-8-10-1-4-12(5-2-10)25(22,23)24-17-15(20)13-6-3-11(9-19)7-14(13)16(17)21;17-9-2-4-10(5-3-9)25(22,23)24-16-13(18)11-6-1-8(15(20)21)7-12(11)14(16)19;11-4-15-5-1-2-6-7(3-5)9(13)10(14)8(6)12;10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3-1;;1-2/h2-8H,1H3,(H,22,23);1-7,18-19H,8-9H2;1-7,17H,(H,20,21);1-4,14H;1-4H;2-5H,1H3;1-4H2;1H;2H,1H2
InChIKeyKTVYESVJYBLWHN-UHFFFAOYSA-N
MW1863.51 g/mol
LogP6.04
Rot. Bonds19

About 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride

2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride (PubChem CID 161302245) has the molecular formula C77H61Cl2N5O38S4 and a molecular weight of 1863.51 g/mol. Its IUPAC name is 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride.

Molecular Properties

Compound Name2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride
PubChem CID161302245
Molecular FormulaC77H61Cl2N5O38S4
Molecular Weight1863.51 g/mol
Exact Mass1861.13
IUPAC Name2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride
SMILESC1CCOC1.CC(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NO.O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(O)cc1)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(CO)cc1.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H11NO9S.C16H13NO7S.C15H9NO8S.C9H5NO5.C9H4O5.C7H7ClO2S.C4H8O.ClH.H3NO/c1-9(19)26-11-3-5-12(6-4-11)28(24,25)27-18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21;18-8-10-1-4-12(5-2-10)25(22,23)24-17-15(20)13-6-3-11(9-19)7-14(13)16(17)21;17-9-2-4-10(5-3-9)25(22,23)24-16-13(18)11-6-1-8(15(20)21)7-12(11)14(16)19;11-4-15-5-1-2-6-7(3-5)9(13)10(14)8(6)12;10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3-1;;1-2/h2-8H,1H3,(H,22,23);1-7,18-19H,8-9H2;1-7,17H,(H,20,21);1-4,14H;1-4H;2-5H,1H3;1-4H2;1H;2H,1H2
InChIKeyKTVYESVJYBLWHN-UHFFFAOYSA-N
XLogP6.04
TPSA647.04 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001863.51
LogP ≤ 56.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride with MolForge

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Related Compounds

2-(2,2-Difluoro-3-hydroxypropyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,2-difluoro-3-hydroxypropane-1-sulfonate
CID 158717365
1,1-Difluoro-2-hydroxyethanesulfonyl chloride;2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate
CID 160016559
[5-[4-[2-[4-[2-(1,1-Difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 161393180
(5-Methoxy-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate;2-(4-methylphenyl)sulfinylperoxy-1,3-dioxoisoindole-5-carboxylic acid;5-methyl-2-propoxyisoindole-1,3-dione
CID 53657644
2-[4-[4-(5-Formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
CID 58288737
(1,3-Dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)
CID 157336916
(1,3-Dioxo-2-benzofuran-5-yl) formate;1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
CID 157463164
2-[4-[4-(5-Formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate
CID 158706192
5-[4-[2-[4-[(1,3-Dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;[5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 159472655
(1,3-Dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
CID 159491097
5-[4-[2-[4-[(1,3-Dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;[5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
CID 161270753
1-Chlorosulfonyl-4-(4-sulfinatochloranuidylphenoxy)benzene;2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate
CID 161355591

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride?
The IUPAC name of 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride (CID 161302245) is 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride.
What is the SMILES notation for 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride?
The canonical SMILES for 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride is C1CCOC1.CC(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NO.O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(O)cc1)C2=O.O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(CO)cc1.O=COc1ccc2c(c1)C(=O)N(O)C2=O.O=COc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride?
The InChIKey is KTVYESVJYBLWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO9S.C16H13NO7S.C15H9NO8S.C9H5NO5.C9H4O5.C7H7ClO2S.C4H8O.ClH.H3NO/c1-9(19)26-11-3-5-12(6-4-11)28(24,25)27-18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21;18-8-10-1-4-12(5-2-10)25(22,23)24-17-15(20)13-6-3-11(9-19)7-14(13)16(17)21;17-9-2-4-10(5-3-9)25(22,23)24-16-13(18)11-6-1-8(15(20)21)7-12(11)14(16)19;11-4-15-5-1-2-6-7(3-5)9(13)10(14)8(6)12;10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3-1;;1-2/h2-8H,1H3,(H,22,23);1-7,18-19H,8-9H2;1-7,17H,(H,20,21);1-4,14H;1-4H;2-5H,1H3;1-4H2;1H;2H,1H2.
What are the key properties of 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride?
2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride has a molecular weight of 1863.51 g/mol, XLogP of 6.04, 19 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;hydroxylamine;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate;2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;4-methylbenzenesulfonyl chloride;oxolane;hydrochloride is sourced from PubChem (CID 161302245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).