2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate

C27H20Cl2F6N2O7S — CID 11422624

IUPAC2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H20Cl2F6N2O7S/c28-22-6-1-17(14-23(22)29)25(7-9-44-45(41,42)21-4-2-20(3-5-21)37(39)40)15-36(8-10-43-25)24(38)16-11-18(26(30,31)32)13-19(12-16)27(33,34)35/h1-6,11-14H,7-10,15H2
InChIKeyQWNCPFNPEHVJBR-UHFFFAOYSA-N
MW701.43 g/mol
LogP7.10
Rot. Bonds8

About 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate

2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate (PubChem CID 11422624) has the molecular formula C27H20Cl2F6N2O7S and a molecular weight of 701.43 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate
PubChem CID11422624
Molecular FormulaC27H20Cl2F6N2O7S
Molecular Weight701.43 g/mol
Exact Mass700.03
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H20Cl2F6N2O7S/c28-22-6-1-17(14-23(22)29)25(7-9-44-45(41,42)21-4-2-20(3-5-21)37(39)40)15-36(8-10-43-25)24(38)16-11-18(26(30,31)32)13-19(12-16)27(33,34)35/h1-6,11-14H,7-10,15H2
InChIKeyQWNCPFNPEHVJBR-UHFFFAOYSA-N
XLogP7.10
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.43
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate (CID 11422624) is 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate?
The InChIKey is QWNCPFNPEHVJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F6N2O7S/c28-22-6-1-17(14-23(22)29)25(7-9-44-45(41,42)21-4-2-20(3-5-21)37(39)40)15-36(8-10-43-25)24(38)16-11-18(26(30,31)32)13-19(12-16)27(33,34)35/h1-6,11-14H,7-10,15H2.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate?
2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate has a molecular weight of 701.43 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 11422624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).