4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid

C15H20O5S — CID 123106881

IUPAC4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid
SMILESCCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20O5S/c1-4-10(2)20-15(18)11(3)21(19)9-12-5-7-13(8-6-12)14(16)17/h5-8,10-11H,4,9H2,1-3H3,(H,16,17)
InChIKeyJJZYWIPOQOEHHR-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.36
Rot. Bonds7

About 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid

4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid (PubChem CID 123106881) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid
PubChem CID123106881
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid
SMILESCCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20O5S/c1-4-10(2)20-15(18)11(3)21(19)9-12-5-7-13(8-6-12)14(16)17/h5-8,10-11H,4,9H2,1-3H3,(H,16,17)
InChIKeyJJZYWIPOQOEHHR-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid (CID 123106881) is 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid is CCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid?
The InChIKey is JJZYWIPOQOEHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-4-10(2)20-15(18)11(3)21(19)9-12-5-7-13(8-6-12)14(16)17/h5-8,10-11H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid?
4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).