(4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C18H17ClFNO5S — CID 7698660

IUPAC(4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17ClFNO5S/c1-12-10-14(19)3-5-16(12)26-18(22)13-2-4-15(20)17(11-13)27(23,24)21-6-8-25-9-7-21/h2-5,10-11H,6-9H2,1H3
InChIKeyCQIUVYFCEBAHPC-UHFFFAOYSA-N
MW413.85 g/mol
LogP3.03
Rot. Bonds4

About (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 7698660) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID7698660
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name(4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17ClFNO5S/c1-12-10-14(19)3-5-16(12)26-18(22)13-2-4-15(20)17(11-13)27(23,24)21-6-8-25-9-7-21/h2-5,10-11H,6-9H2,1H3
InChIKeyCQIUVYFCEBAHPC-UHFFFAOYSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 7698660) is (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is Cc1cc(Cl)ccc1OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is CQIUVYFCEBAHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c1-12-10-14(19)3-5-16(12)26-18(22)13-2-4-15(20)17(11-13)27(23,24)21-6-8-25-9-7-21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 413.85 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7698660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).