(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C19H19ClFNO5S — CID 52647847

IUPAC(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(C)c1Cl
InChIInChI=1S/C19H19ClFNO5S/c1-12-9-14(10-13(2)18(12)20)27-19(23)16-11-15(3-4-17(16)21)28(24,25)22-5-7-26-8-6-22/h3-4,9-11H,5-8H2,1-2H3
InChIKeyUXWJCZPHWSDWPX-UHFFFAOYSA-N
MW427.88 g/mol
LogP3.34
Rot. Bonds4

About (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 52647847) has the molecular formula C19H19ClFNO5S and a molecular weight of 427.88 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID52647847
Molecular FormulaC19H19ClFNO5S
Molecular Weight427.88 g/mol
Exact Mass427.07
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(C)c1Cl
InChIInChI=1S/C19H19ClFNO5S/c1-12-9-14(10-13(2)18(12)20)27-19(23)16-11-15(3-4-17(16)21)28(24,25)22-5-7-26-8-6-22/h3-4,9-11H,5-8H2,1-2H3
InChIKeyUXWJCZPHWSDWPX-UHFFFAOYSA-N
XLogP3.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2515853
1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 8766449
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
[2-(ethylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530482
(4-cyanophenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7913061
[2-(carbamoylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4218282
N-(2,5-dimethylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 2596699
phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854301
(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 52647847) is (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is Cc1cc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is UXWJCZPHWSDWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO5S/c1-12-9-14(10-13(2)18(12)20)27-19(23)16-11-15(3-4-17(16)21)28(24,25)22-5-7-26-8-6-22/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 427.88 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 52647847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).