methyl 5-methylsulfonyl-2-propoxybenzoate

C12H16O5S — CID 23503135

IUPACmethyl 5-methylsulfonyl-2-propoxybenzoate
SMILESCCCOc1ccc(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C12H16O5S/c1-4-7-17-11-6-5-9(18(3,14)15)8-10(11)12(13)16-2/h5-6,8H,4,7H2,1-3H3
InChIKeyGWCVXERQZBUPKT-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.67
Rot. Bonds5

About methyl 5-methylsulfonyl-2-propoxybenzoate

methyl 5-methylsulfonyl-2-propoxybenzoate (PubChem CID 23503135) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-2-propoxybenzoate
PubChem CID23503135
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl 5-methylsulfonyl-2-propoxybenzoate
SMILESCCCOc1ccc(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C12H16O5S/c1-4-7-17-11-6-5-9(18(3,14)15)8-10(11)12(13)16-2/h5-6,8H,4,7H2,1-3H3
InChIKeyGWCVXERQZBUPKT-UHFFFAOYSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
methyl 5-iodo-2-propoxybenzoate
CID 69136629
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate
CID 23503179
2-butoxy-5-methylsulfonylbenzenecarbothioamide
CID 23503178
N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide
CID 67551251
methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
CID 106955849
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 58863349
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-2-propoxybenzoate?
The IUPAC name of methyl 5-methylsulfonyl-2-propoxybenzoate (CID 23503135) is methyl 5-methylsulfonyl-2-propoxybenzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-2-propoxybenzoate?
The canonical SMILES for methyl 5-methylsulfonyl-2-propoxybenzoate is CCCOc1ccc(S(C)(=O)=O)cc1C(=O)OC.
What is the InChIKey of methyl 5-methylsulfonyl-2-propoxybenzoate?
The InChIKey is GWCVXERQZBUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-7-17-11-6-5-9(18(3,14)15)8-10(11)12(13)16-2/h5-6,8H,4,7H2,1-3H3.
What are the key properties of methyl 5-methylsulfonyl-2-propoxybenzoate?
methyl 5-methylsulfonyl-2-propoxybenzoate has a molecular weight of 272.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-2-propoxybenzoate is sourced from PubChem (CID 23503135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).