4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid

C14H18O5S — CID 123106877

IUPAC4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
SMILESCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-9(2)19-14(17)10(3)20(18)8-11-4-6-12(7-5-11)13(15)16/h4-7,9-10H,8H2,1-3H3,(H,15,16)
InChIKeyQXALAIOWRQXEQI-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.97
Rot. Bonds6

About 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid

4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid (PubChem CID 123106877) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
PubChem CID123106877
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
SMILESCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-9(2)19-14(17)10(3)20(18)8-11-4-6-12(7-5-11)13(15)16/h4-7,9-10H,8H2,1-3H3,(H,15,16)
InChIKeyQXALAIOWRQXEQI-UHFFFAOYSA-N
XLogP1.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106881
4-[[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106891
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
4-[[2-(2-methylpropoxy)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106889
4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106804
4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106802
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109727
4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid
CID 123106792
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599
4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106791
4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106803
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971

Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid (CID 123106877) is 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid is CC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid?
The InChIKey is QXALAIOWRQXEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-9(2)19-14(17)10(3)20(18)8-11-4-6-12(7-5-11)13(15)16/h4-7,9-10H,8H2,1-3H3,(H,15,16).
What are the key properties of 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid?
4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).