(2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate

C21H31NO5S — CID 2794015

IUPAC(2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate
SMILESC=CCCCCCCCCCN1CC(OS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C21H31NO5S/c1-3-4-5-6-7-8-9-10-11-16-22-17-20(26-21(22)23)27-28(24,25)19-14-12-18(2)13-15-19/h3,12-15,20H,1,4-11,16-17H2,2H3
InChIKeyJXQAWWJSTRUQCK-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.79
Rot. Bonds13

About (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate

(2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate (PubChem CID 2794015) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate
PubChem CID2794015
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Name(2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate
SMILESC=CCCCCCCCCCN1CC(OS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C21H31NO5S/c1-3-4-5-6-7-8-9-10-11-16-22-17-20(26-21(22)23)27-28(24,25)19-14-12-18(2)13-15-19/h3,12-15,20H,1,4-11,16-17H2,2H3
InChIKeyJXQAWWJSTRUQCK-UHFFFAOYSA-N
XLogP4.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate
CID 2794013
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588
[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
CID 10643814
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate (CID 2794015) is (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate is C=CCCCCCCCCCN1CC(OS(=O)(=O)c2ccc(C)cc2)OC1=O.
What is the InChIKey of (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate?
The InChIKey is JXQAWWJSTRUQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-3-4-5-6-7-8-9-10-11-16-22-17-20(26-21(22)23)27-28(24,25)19-14-12-18(2)13-15-19/h3,12-15,20H,1,4-11,16-17H2,2H3.
What are the key properties of (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate?
(2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate has a molecular weight of 409.55 g/mol, XLogP of 4.79, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2794015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).