(2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C18H16ClF2NO5S — CID 2715342

IUPAC(2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H16ClF2NO5S/c19-14-2-1-3-15(20)13(14)11-27-18(23)12-4-5-16(21)17(10-12)28(24,25)22-6-8-26-9-7-22/h1-5,10H,6-9,11H2
InChIKeyNGCVKCYFERHMMZ-UHFFFAOYSA-N
MW431.84 g/mol
LogP3.00
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2715342) has the molecular formula C18H16ClF2NO5S and a molecular weight of 431.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2715342
Molecular FormulaC18H16ClF2NO5S
Molecular Weight431.84 g/mol
Exact Mass431.04
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H16ClF2NO5S/c19-14-2-1-3-15(20)13(14)11-27-18(23)12-4-5-16(21)17(10-12)28(24,25)22-6-8-26-9-7-22/h1-5,10H,6-9,11H2
InChIKeyNGCVKCYFERHMMZ-UHFFFAOYSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2715342) is (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1c(F)cccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NGCVKCYFERHMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO5S/c19-14-2-1-3-15(20)13(14)11-27-18(23)12-4-5-16(21)17(10-12)28(24,25)22-6-8-26-9-7-22/h1-5,10H,6-9,11H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 431.84 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2715342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).