(3-propylmorpholin-4-yl) 4-methylbenzenesulfonate

C14H21NO4S — CID 87454638

IUPAC(3-propylmorpholin-4-yl) 4-methylbenzenesulfonate
SMILESCCCC1COCCN1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-13-11-18-10-9-15(13)19-20(16,17)14-7-5-12(2)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyZWOREAXILNCIEE-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.12
Rot. Bonds5

About (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate

(3-propylmorpholin-4-yl) 4-methylbenzenesulfonate (PubChem CID 87454638) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-propylmorpholin-4-yl) 4-methylbenzenesulfonate
PubChem CID87454638
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(3-propylmorpholin-4-yl) 4-methylbenzenesulfonate
SMILESCCCC1COCCN1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-13-11-18-10-9-15(13)19-20(16,17)14-7-5-12(2)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyZWOREAXILNCIEE-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate
CID 169410124
[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
CID 153422676
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
CID 86707287
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 58836407
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
4-fluoro-3-(3-propylmorpholine-4-carbonyl)benzenesulfonamide
CID 56862071
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate
CID 177176391

Frequently Asked Questions

What is the IUPAC name of (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate (CID 87454638) is (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate is CCCC1COCCN1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is ZWOREAXILNCIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-4-13-11-18-10-9-15(13)19-20(16,17)14-7-5-12(2)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3.
What are the key properties of (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate?
(3-propylmorpholin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 299.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propylmorpholin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87454638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).