4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid

C14H18O5S — CID 123106889

IUPAC4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCC(C)COC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-10(2)7-19-13(15)9-20(18)8-11-3-5-12(6-4-11)14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyALQAOWRDOXAJRZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.83
Rot. Bonds7

About 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid

4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123106889) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123106889
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCC(C)COC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-10(2)7-19-13(15)9-20(18)8-11-3-5-12(6-4-11)14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyALQAOWRDOXAJRZ-UHFFFAOYSA-N
XLogP1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106877
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106983
4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106891
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106881
4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107006
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109727
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106758
4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106760

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123106889) is 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid is CC(C)COC(=O)CS(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is ALQAOWRDOXAJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10(2)7-19-13(15)9-20(18)8-11-3-5-12(6-4-11)14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid?
4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).