methyl 4-(1-methylsulfonylcyclopropyl)benzoate

C12H14O4S — CID 165484033

IUPACmethyl 4-(1-methylsulfonylcyclopropyl)benzoate
SMILESCOC(=O)c1ccc(C2(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C12H14O4S/c1-16-11(13)9-3-5-10(6-4-9)12(7-8-12)17(2,14)15/h3-6H,7-8H2,1-2H3
InChIKeyLDPLMJUAWZYXIZ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.51
Rot. Bonds3

About methyl 4-(1-methylsulfonylcyclopropyl)benzoate

methyl 4-(1-methylsulfonylcyclopropyl)benzoate (PubChem CID 165484033) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 4-(1-methylsulfonylcyclopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-methylsulfonylcyclopropyl)benzoate
PubChem CID165484033
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namemethyl 4-(1-methylsulfonylcyclopropyl)benzoate
SMILESCOC(=O)c1ccc(C2(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C12H14O4S/c1-16-11(13)9-3-5-10(6-4-9)12(7-8-12)17(2,14)15/h3-6H,7-8H2,1-2H3
InChIKeyLDPLMJUAWZYXIZ-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-(2-methylsulfonylhydrazinyl)benzoate
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methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
CID 164643853
methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
CID 122384679
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70500842
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylsulfonylcyclopropyl)benzoate?
The IUPAC name of methyl 4-(1-methylsulfonylcyclopropyl)benzoate (CID 165484033) is methyl 4-(1-methylsulfonylcyclopropyl)benzoate.
What is the SMILES notation for methyl 4-(1-methylsulfonylcyclopropyl)benzoate?
The canonical SMILES for methyl 4-(1-methylsulfonylcyclopropyl)benzoate is COC(=O)c1ccc(C2(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of methyl 4-(1-methylsulfonylcyclopropyl)benzoate?
The InChIKey is LDPLMJUAWZYXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-16-11(13)9-3-5-10(6-4-9)12(7-8-12)17(2,14)15/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 4-(1-methylsulfonylcyclopropyl)benzoate?
methyl 4-(1-methylsulfonylcyclopropyl)benzoate has a molecular weight of 254.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylsulfonylcyclopropyl)benzoate is sourced from PubChem (CID 165484033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).