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

C18H17ClFNO5S — CID 2715346

IUPAC(2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17ClFNO5S/c19-16-5-2-6-17(20)15(16)12-26-18(22)13-3-1-4-14(11-13)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2
InChIKeyVNSXIODHRSZELX-UHFFFAOYSA-N
MW413.85 g/mol
LogP2.86
Rot. Bonds5

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

(2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2715346) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2715346
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17ClFNO5S/c19-16-5-2-6-17(20)15(16)12-26-18(22)13-3-1-4-14(11-13)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2
InChIKeyVNSXIODHRSZELX-UHFFFAOYSA-N
XLogP2.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 52.86
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 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate (CID 2715346) is (2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VNSXIODHRSZELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c19-16-5-2-6-17(20)15(16)12-26-18(22)13-3-1-4-14(11-13)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate?
(2-chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 413.85 g/mol, XLogP of 2.86, 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 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2715346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).