3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid

C29H28F5NO8S — CID 159112349

IUPAC3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3F)c2)cc1O
InChIInChI=1S/C27H27F2NO6S.C2HF3O2/c28-21-6-8-25(29)24(17-21)20-3-1-4-22(16-20)37(33,34)18-19-5-7-23(26(31)15-19)27(32)36-12-2-9-30-10-13-35-14-11-30;3-2(4,5)1(6)7/h1,3-8,15-17,31H,2,9-14,18H2;(H,6,7)
InChIKeyWNQAZZBQQGDHSY-UHFFFAOYSA-N
MW645.60 g/mol
LogP4.82
Rot. Bonds9

About 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid

3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid (PubChem CID 159112349) has the molecular formula C29H28F5NO8S and a molecular weight of 645.60 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
PubChem CID159112349
Molecular FormulaC29H28F5NO8S
Molecular Weight645.60 g/mol
Exact Mass645.15
IUPAC Name3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3F)c2)cc1O
InChIInChI=1S/C27H27F2NO6S.C2HF3O2/c28-21-6-8-25(29)24(17-21)20-3-1-4-22(16-20)37(33,34)18-19-5-7-23(26(31)15-19)27(32)36-12-2-9-30-10-13-35-14-11-30;3-2(4,5)1(6)7/h1,3-8,15-17,31H,2,9-14,18H2;(H,6,7)
InChIKeyWNQAZZBQQGDHSY-UHFFFAOYSA-N
XLogP4.82
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid (CID 159112349) is 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3F)c2)cc1O.
What is the InChIKey of 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is WNQAZZBQQGDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO6S.C2HF3O2/c28-21-6-8-25(29)24(17-21)20-3-1-4-22(16-20)37(33,34)18-19-5-7-23(26(31)15-19)27(32)36-12-2-9-30-10-13-35-14-11-30;3-2(4,5)1(6)7/h1,3-8,15-17,31H,2,9-14,18H2;(H,6,7).
What are the key properties of 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?
3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 645.60 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159112349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).