methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate

C32H39ClN2O12S2 — CID 157138823

IUPACmethanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CCCO)c(C)o2)cc1.COC(=O)c1ccc(-c2nc(CCCOS(C)(=O)=O)c(C)o2)cc1.CS(=O)(=O)Cl
InChIInChI=1S/C16H19NO6S.C15H17NO4.CH3ClO2S/c1-11-14(5-4-10-22-24(3,19)20)17-15(23-11)12-6-8-13(9-7-12)16(18)21-2;1-10-13(4-3-9-17)16-14(20-10)11-5-7-12(8-6-11)15(18)19-2;1-5(2,3)4/h6-9H,4-5,10H2,1-3H3;5-8,17H,3-4,9H2,1-2H3;1H3
InChIKeyAJYHNAXLUGJSGX-UHFFFAOYSA-N
MW743.25 g/mol
LogP4.89
Rot. Bonds12

About methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate

methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate (PubChem CID 157138823) has the molecular formula C32H39ClN2O12S2 and a molecular weight of 743.25 g/mol. Its IUPAC name is methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate
PubChem CID157138823
Molecular FormulaC32H39ClN2O12S2
Molecular Weight743.25 g/mol
Exact Mass742.16
IUPAC Namemethanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CCCO)c(C)o2)cc1.COC(=O)c1ccc(-c2nc(CCCOS(C)(=O)=O)c(C)o2)cc1.CS(=O)(=O)Cl
InChIInChI=1S/C16H19NO6S.C15H17NO4.CH3ClO2S/c1-11-14(5-4-10-22-24(3,19)20)17-15(23-11)12-6-8-13(9-7-12)16(18)21-2;1-10-13(4-3-9-17)16-14(20-10)11-5-7-12(8-6-11)15(18)19-2;1-5(2,3)4/h6-9H,4-5,10H2,1-3H3;5-8,17H,3-4,9H2,1-2H3;1H3
InChIKeyAJYHNAXLUGJSGX-UHFFFAOYSA-N
XLogP4.89
TPSA202.40 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.25
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
CID 89174438
CID 89174438
methyl 4-[4-[(2-methoxyethylamino)methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955289
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
methyl 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoylamino]benzoate
CID 110650660
2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 171571795
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
CID 87956133
ethyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
CID 28872252
sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide
CID 158063290
methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate
CID 42595758
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfamoyl]benzoic acid
CID 22087435
methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42286543

Frequently Asked Questions

What is the IUPAC name of methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate (CID 157138823) is methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CCCO)c(C)o2)cc1.COC(=O)c1ccc(-c2nc(CCCOS(C)(=O)=O)c(C)o2)cc1.CS(=O)(=O)Cl.
What is the InChIKey of methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate?
The InChIKey is AJYHNAXLUGJSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S.C15H17NO4.CH3ClO2S/c1-11-14(5-4-10-22-24(3,19)20)17-15(23-11)12-6-8-13(9-7-12)16(18)21-2;1-10-13(4-3-9-17)16-14(20-10)11-5-7-12(8-6-11)15(18)19-2;1-5(2,3)4/h6-9H,4-5,10H2,1-3H3;5-8,17H,3-4,9H2,1-2H3;1H3.
What are the key properties of methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate?
methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate has a molecular weight of 743.25 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 157138823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).