3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

C15H20O5S — CID 123109727

IUPAC3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCC(C)COC(=O)C(C)S(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O5S/c1-10(2)8-20-15(18)11(3)21(19)9-12-5-4-6-13(7-12)14(16)17/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
InChIKeyRSLNXGLIVKJKQP-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.22
Rot. Bonds7

About 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123109727) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123109727
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCC(C)COC(=O)C(C)S(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O5S/c1-10(2)8-20-15(18)11(3)21(19)9-12-5-4-6-13(7-12)14(16)17/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
InChIKeyRSLNXGLIVKJKQP-UHFFFAOYSA-N
XLogP2.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
CID 123109865
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109634
4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106891
4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106877
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(2-fluoropropyl)benzoic acid
CID 84658380
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (CID 123109727) is 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is CC(C)COC(=O)C(C)S(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is RSLNXGLIVKJKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10(2)8-20-15(18)11(3)21(19)9-12-5-4-6-13(7-12)14(16)17/h4-7,10-11H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).