3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid

C29H30F3NO9S — CID 157401822

IUPAC3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cccc(-c3ccccc3O)c2)cc1O
InChIInChI=1S/C27H29NO7S.C2HF3O2/c29-25-8-2-1-7-23(25)21-5-3-6-22(18-21)36(32,33)19-20-9-10-24(26(30)17-20)27(31)35-14-4-11-28-12-15-34-16-13-28;3-2(4,5)1(6)7/h1-3,5-10,17-18,29-30H,4,11-16,19H2;(H,6,7)
InChIKeyUWKOPAWJNKBHIT-UHFFFAOYSA-N
MW625.62 g/mol
LogP4.25
Rot. Bonds9

About 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid

3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 157401822) has the molecular formula C29H30F3NO9S and a molecular weight of 625.62 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID157401822
Molecular FormulaC29H30F3NO9S
Molecular Weight625.62 g/mol
Exact Mass625.16
IUPAC Name3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cccc(-c3ccccc3O)c2)cc1O
InChIInChI=1S/C27H29NO7S.C2HF3O2/c29-25-8-2-1-7-23(25)21-5-3-6-22(18-21)36(32,33)19-20-9-10-24(26(30)17-20)27(31)35-14-4-11-28-12-15-34-16-13-28;3-2(4,5)1(6)7/h1-3,5-10,17-18,29-30H,4,11-16,19H2;(H,6,7)
InChIKeyUWKOPAWJNKBHIT-UHFFFAOYSA-N
XLogP4.25
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid (CID 157401822) is 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cccc(-c3ccccc3O)c2)cc1O.
What is the InChIKey of 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is UWKOPAWJNKBHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7S.C2HF3O2/c29-25-8-2-1-7-23(25)21-5-3-6-22(18-21)36(32,33)19-20-9-10-24(26(30)17-20)27(31)35-14-4-11-28-12-15-34-16-13-28;3-2(4,5)1(6)7/h1-3,5-10,17-18,29-30H,4,11-16,19H2;(H,6,7).
What are the key properties of 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid?
3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 625.62 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)phenyl]sulfonylmethyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157401822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).