(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C18H17ClFNO5S — CID 2673628

IUPAC(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C18H17ClFNO5S/c1-12-2-4-14(19)16(10-12)26-18(22)13-3-5-15(20)17(11-13)27(23,24)21-6-8-25-9-7-21/h2-5,10-11H,6-9H2,1H3
InChIKeyRFTMBIWMRJLCER-UHFFFAOYSA-N
MW413.85 g/mol
LogP3.03
Rot. Bonds4

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

(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2673628) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2673628
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name(2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C18H17ClFNO5S/c1-12-2-4-14(19)16(10-12)26-18(22)13-3-5-15(20)17(11-13)27(23,24)21-6-8-25-9-7-21/h2-5,10-11H,6-9H2,1H3
InChIKeyRFTMBIWMRJLCER-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'}

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Related Compounds

(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 7749830
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172
2-(2-chlorophenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2640644
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506192
1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3280819
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2673628) is (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(Cl)c(OC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RFTMBIWMRJLCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c1-12-2-4-14(19)16(10-12)26-18(22)13-3-5-15(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 (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(2-chloro-5-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 (2-chloro-5-methylphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2673628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).