3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid

C13H16O5S — CID 167833495

IUPAC3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid
SMILESCS(=O)(=O)CC1(COc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C13H16O5S/c1-19(16,17)9-13(5-6-13)8-18-11-4-2-3-10(7-11)12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyLZXQLUGONJNOSH-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.59
Rot. Bonds6

About 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid

3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid (PubChem CID 167833495) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid
PubChem CID167833495
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid
SMILESCS(=O)(=O)CC1(COc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C13H16O5S/c1-19(16,17)9-13(5-6-13)8-18-11-4-2-3-10(7-11)12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyLZXQLUGONJNOSH-UHFFFAOYSA-N
XLogP1.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid (CID 167833495) is 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid is CS(=O)(=O)CC1(COc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid?
The InChIKey is LZXQLUGONJNOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-19(16,17)9-13(5-6-13)8-18-11-4-2-3-10(7-11)12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15).
What are the key properties of 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid?
3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid has a molecular weight of 284.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]benzoic acid is sourced from PubChem (CID 167833495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).