(E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid

C21H19NO9S — CID 85470261

IUPAC(E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(/C(=C\c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1
InChIInChI=1S/C21H19NO9S/c1-12(23)22-32(28,29)17-7-5-16(6-8-17)18(21(26)27)10-15-4-9-19(30-13(2)24)20(11-15)31-14(3)25/h4-11H,1-3H3,(H,22,23)(H,26,27)/b18-10+
InChIKeyFHAMPJWDLYHIJL-VCHYOVAHSA-N
MW461.45 g/mol
LogP1.99
Rot. Bonds7

About (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid

(E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid (PubChem CID 85470261) has the molecular formula C21H19NO9S and a molecular weight of 461.45 g/mol. Its IUPAC name is (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid
PubChem CID85470261
Molecular FormulaC21H19NO9S
Molecular Weight461.45 g/mol
Exact Mass461.08
IUPAC Name(E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid
SMILESCC(=O)NS(=O)(=O)c1ccc(/C(=C\c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1
InChIInChI=1S/C21H19NO9S/c1-12(23)22-32(28,29)17-7-5-16(6-8-17)18(21(26)27)10-15-4-9-19(30-13(2)24)20(11-15)31-14(3)25/h4-11H,1-3H3,(H,22,23)(H,26,27)/b18-10+
InChIKeyFHAMPJWDLYHIJL-VCHYOVAHSA-N
XLogP1.99
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid (CID 85470261) is (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid is CC(=O)NS(=O)(=O)c1ccc(/C(=C\c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1.
What is the InChIKey of (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid?
The InChIKey is FHAMPJWDLYHIJL-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19NO9S/c1-12(23)22-32(28,29)17-7-5-16(6-8-17)18(21(26)27)10-15-4-9-19(30-13(2)24)20(11-15)31-14(3)25/h4-11H,1-3H3,(H,22,23)(H,26,27)/b18-10+.
What are the key properties of (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid?
(E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid has a molecular weight of 461.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(acetylsulfamoyl)phenyl]-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 85470261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).