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

C14H20O4S — CID 28971936

IUPAC5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
SMILESCC(C)c1ccc(S(=O)(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C14H20O4S/c1-11(2)12-6-8-13(9-7-12)19(17,18)10-4-3-5-14(15)16/h6-9,11H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyMGRVSYYEDKCMAA-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.84
Rot. Bonds7

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

5-(4-propan-2-ylphenyl)sulfonylpentanoic acid (PubChem CID 28971936) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-(4-propan-2-ylphenyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
PubChem CID28971936
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
SMILESCC(C)c1ccc(S(=O)(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C14H20O4S/c1-11(2)12-6-8-13(9-7-12)19(17,18)10-4-3-5-14(15)16/h6-9,11H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyMGRVSYYEDKCMAA-UHFFFAOYSA-N
XLogP2.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(benzenesulfonyl)heptanoic acid
CID 70396928
4-(4-propan-2-ylphenyl)sulfonylbutanenitrile
CID 64692191
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
N-ethyl-5-(4-propan-2-ylphenyl)sulfonylpentan-2-amine
CID 64640593
ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
cumene;octanoic acid
CID 174815768
3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
CID 61302550
5-(4-methylsulfonylphenyl)hexanoic acid
CID 112514130

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylphenyl)sulfonylpentanoic acid?
The IUPAC name of 5-(4-propan-2-ylphenyl)sulfonylpentanoic acid (CID 28971936) is 5-(4-propan-2-ylphenyl)sulfonylpentanoic acid.
What is the SMILES notation for 5-(4-propan-2-ylphenyl)sulfonylpentanoic acid?
The canonical SMILES for 5-(4-propan-2-ylphenyl)sulfonylpentanoic acid is CC(C)c1ccc(S(=O)(=O)CCCCC(=O)O)cc1.
What is the InChIKey of 5-(4-propan-2-ylphenyl)sulfonylpentanoic acid?
The InChIKey is MGRVSYYEDKCMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11(2)12-6-8-13(9-7-12)19(17,18)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)sulfonylpentanoic acid?
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylphenyl)sulfonylpentanoic acid is sourced from PubChem (CID 28971936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).