(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C19H15F6NO6S — CID 2472735

IUPAC(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC
InChIInChI=1S/C19H15F6NO6S/c1-31-14-5-10(3-4-16(27)28)6-15(17(14)32-2)33(29,30)26-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h3-9,26H,1-2H3,(H,27,28)/b4-3+
InChIKeyKFNLRYAEAUKOSJ-ONEGZZNKSA-N
MW499.39 g/mol
LogP4.64
Rot. Bonds7

About (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 2472735) has the molecular formula C19H15F6NO6S and a molecular weight of 499.39 g/mol. Its IUPAC name is (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID2472735
Molecular FormulaC19H15F6NO6S
Molecular Weight499.39 g/mol
Exact Mass499.05
IUPAC Name(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC
InChIInChI=1S/C19H15F6NO6S/c1-31-14-5-10(3-4-16(27)28)6-15(17(14)32-2)33(29,30)26-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h3-9,26H,1-2H3,(H,27,28)/b4-3+
InChIKeyKFNLRYAEAUKOSJ-ONEGZZNKSA-N
XLogP4.64
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 2472735) is (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC.
What is the InChIKey of (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is KFNLRYAEAUKOSJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H15F6NO6S/c1-31-14-5-10(3-4-16(27)28)6-15(17(14)32-2)33(29,30)26-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h3-9,26H,1-2H3,(H,27,28)/b4-3+.
What are the key properties of (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 499.39 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2472735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).