methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate

C13H18O7S2 — CID 141461802

IUPACmethyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(CCS(C)(=O)=O)OS(C)(=O)=O)cc1
InChIInChI=1S/C13H18O7S2/c1-19-13(14)11-6-4-10(5-7-11)12(20-22(3,17)18)8-9-21(2,15)16/h4-7,12H,8-9H2,1-3H3
InChIKeyLSBXCXZLBIBTEL-UHFFFAOYSA-N
MW350.41 g/mol
LogP0.93
Rot. Bonds7

About methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate

methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate (PubChem CID 141461802) has the molecular formula C13H18O7S2 and a molecular weight of 350.41 g/mol. Its IUPAC name is methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate
PubChem CID141461802
Molecular FormulaC13H18O7S2
Molecular Weight350.41 g/mol
Exact Mass350.05
IUPAC Namemethyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(CCS(C)(=O)=O)OS(C)(=O)=O)cc1
InChIInChI=1S/C13H18O7S2/c1-19-13(14)11-6-4-10(5-7-11)12(20-22(3,17)18)8-9-21(2,15)16/h4-7,12H,8-9H2,1-3H3
InChIKeyLSBXCXZLBIBTEL-UHFFFAOYSA-N
XLogP0.93
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate
CID 141461850
tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate
CID 154092638
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate?
The IUPAC name of methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate (CID 141461802) is methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate.
What is the SMILES notation for methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate?
The canonical SMILES for methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate is COC(=O)c1ccc(C(CCS(C)(=O)=O)OS(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate?
The InChIKey is LSBXCXZLBIBTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7S2/c1-19-13(14)11-6-4-10(5-7-11)12(20-22(3,17)18)8-9-21(2,15)16/h4-7,12H,8-9H2,1-3H3.
What are the key properties of methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate?
methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate has a molecular weight of 350.41 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate is sourced from PubChem (CID 141461802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).