5-(4-propan-2-ylphenyl)sulfinylpentanoic acid

C14H20O3S — CID 61302550

IUPAC5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
SMILESCC(C)c1ccc(S(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C14H20O3S/c1-11(2)12-6-8-13(9-7-12)18(17)10-4-3-5-14(15)16/h6-9,11H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyQLZOQUMAPCSGQU-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.17
Rot. Bonds7

About 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid

5-(4-propan-2-ylphenyl)sulfinylpentanoic acid (PubChem CID 61302550) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid.

Molecular Properties

Compound Name5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
PubChem CID61302550
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
SMILESCC(C)c1ccc(S(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C14H20O3S/c1-11(2)12-6-8-13(9-7-12)18(17)10-4-3-5-14(15)16/h6-9,11H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyQLZOQUMAPCSGQU-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
4-(4-propan-2-ylphenyl)sulfinylbutan-2-amine
CID 64659709
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
cumene;octanoic acid
CID 174815768
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936
4-naphthalen-2-ylsulfinylbutanoic acid
CID 61302772
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
5-(2,6-dichlorophenyl)sulfinylpentanoic acid
CID 115477563
3-(4-hydroxyphenyl)sulfinylpropanoic acid
CID 70579893
N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
CID 64692307

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid?
The IUPAC name of 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid (CID 61302550) is 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid.
What is the SMILES notation for 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid?
The canonical SMILES for 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid is CC(C)c1ccc(S(=O)CCCCC(=O)O)cc1.
What is the InChIKey of 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid?
The InChIKey is QLZOQUMAPCSGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11(2)12-6-8-13(9-7-12)18(17)10-4-3-5-14(15)16/h6-9,11H,3-5,10H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid?
5-(4-propan-2-ylphenyl)sulfinylpentanoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylphenyl)sulfinylpentanoic acid is sourced from PubChem (CID 61302550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).