4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid

C78H74ClNO26S4 — CID 158513626

IUPAC4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid
SMILESCOc1ccc(S(=O)(=O)C2C=C(/C=C/C(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)C2C=C(C=O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)C2C=C(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=C(O)CC(=O)O
InChIInChI=1S/C20H20O6S.C20H18O6S.C18H16O5S.C10H9NO2.C7H7ClO3S.C3H4O4/c2*1-25-14-4-7-16(8-5-14)27(23,24)19-11-13(3-10-20(21)22)18-12-15(26-2)6-9-17(18)19;1-22-13-3-6-15(7-4-13)24(20,21)18-9-12(11-19)17-10-14(23-2)5-8-16(17)18;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-11-6-2-4-7(5-3-6)12(8,9)10;4-2(5)1-3(6)7/h4-9,11-12,19H,3,10H2,1-2H3,(H,21,22);3-12,19H,1-2H3,(H,21,22);3-11,18H,1-2H3;2-6,11H,1H3;2-5H,1H3;1H2,(H,4,5)(H,6,7)/b;10-3+;;;;
InChIKeyHLJAMKUOVIXGRT-KHHMMCFQSA-N
MW1605.15 g/mol
LogP12.71
Rot. Bonds24

About 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid

4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid (PubChem CID 158513626) has the molecular formula C78H74ClNO26S4 and a molecular weight of 1605.15 g/mol. Its IUPAC name is 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid.

Molecular Properties

Compound Name4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid
PubChem CID158513626
Molecular FormulaC78H74ClNO26S4
Molecular Weight1605.15 g/mol
Exact Mass1603.31
IUPAC Name4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid
SMILESCOc1ccc(S(=O)(=O)C2C=C(/C=C/C(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)C2C=C(C=O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)C2C=C(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=C(O)CC(=O)O
InChIInChI=1S/C20H20O6S.C20H18O6S.C18H16O5S.C10H9NO2.C7H7ClO3S.C3H4O4/c2*1-25-14-4-7-16(8-5-14)27(23,24)19-11-13(3-10-20(21)22)18-12-15(26-2)6-9-17(18)19;1-22-13-3-6-15(7-4-13)24(20,21)18-9-12(11-19)17-10-14(23-2)5-8-16(17)18;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-11-6-2-4-7(5-3-6)12(8,9)10;4-2(5)1-3(6)7/h4-9,11-12,19H,3,10H2,1-2H3,(H,21,22);3-12,19H,1-2H3,(H,21,22);3-11,18H,1-2H3;2-6,11H,1H3;2-5H,1H3;1H2,(H,4,5)(H,6,7)/b;10-3+;;;;
InChIKeyHLJAMKUOVIXGRT-KHHMMCFQSA-N
XLogP12.71
TPSA409.53 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.15
LogP ≤ 512.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid 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

5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid
CID 142778079
ethyl 2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate;ethyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate;5-methoxy-1H-indole-3-carbaldehyde;5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde;2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylic acid
CID 158071786
4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;tris(5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde);propanedioic acid
CID 159696311
4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid;(E)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoic acid;propanedioic acid
CID 160406817
2,3-dimethylbut-2-ene;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;(5-methoxy-1H-indol-3-yl)methanol;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoic acid;methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;methyl 3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dimethylpropanoate
CID 161271521
methane;4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde;3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid;(E)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoic acid;propanedioic acid
CID 161457057
4-methoxybenzenesulfonyl chloride;6-methoxy-3H-indene-1-carbaldehyde;tris(5-methoxy-1-(4-methoxyphenyl)sulfonylindole-3-carbaldehyde);propanedioic acid
CID 161746002
(E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one
CID 167598858
5-[benzenesulfonyl(phenyl)methoxy]-1H-indole-3-carbaldehyde
CID 174589266

Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid?
The IUPAC name of 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid (CID 158513626) is 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid.
What is the SMILES notation for 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid?
The canonical SMILES for 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid is COc1ccc(S(=O)(=O)C2C=C(/C=C/C(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)C2C=C(C=O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)C2C=C(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=C(O)CC(=O)O.
What is the InChIKey of 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid?
The InChIKey is HLJAMKUOVIXGRT-KHHMMCFQSA-N. The full InChI is InChI=1S/C20H20O6S.C20H18O6S.C18H16O5S.C10H9NO2.C7H7ClO3S.C3H4O4/c2*1-25-14-4-7-16(8-5-14)27(23,24)19-11-13(3-10-20(21)22)18-12-15(26-2)6-9-17(18)19;1-22-13-3-6-15(7-4-13)24(20,21)18-9-12(11-19)17-10-14(23-2)5-8-16(17)18;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-11-6-2-4-7(5-3-6)12(8,9)10;4-2(5)1-3(6)7/h4-9,11-12,19H,3,10H2,1-2H3,(H,21,22);3-12,19H,1-2H3,(H,21,22);3-11,18H,1-2H3;2-6,11H,1H3;2-5H,1H3;1H2,(H,4,5)(H,6,7)/b;10-3+;;;;.
What are the key properties of 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid?
4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid has a molecular weight of 1605.15 g/mol, XLogP of 12.71, 24 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzenesulfonyl chloride;5-methoxy-1H-indole-3-carbaldehyde;6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-indene-1-carbaldehyde;3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]propanoic acid;(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid;propanedioic acid is sourced from PubChem (CID 158513626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).