2-hexylsulfinyl-3-phenylpropanoic acid

C15H22O3S — CID 60982355

IUPAC2-hexylsulfinyl-3-phenylpropanoic acid
SMILESCCCCCCS(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22O3S/c1-2-3-4-8-11-19(18)14(15(16)17)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,16,17)
InChIKeyOJXCLDCVFIXPIQ-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.01
Rot. Bonds9

About 2-hexylsulfinyl-3-phenylpropanoic acid

2-hexylsulfinyl-3-phenylpropanoic acid (PubChem CID 60982355) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-hexylsulfinyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-hexylsulfinyl-3-phenylpropanoic acid
PubChem CID60982355
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name2-hexylsulfinyl-3-phenylpropanoic acid
SMILESCCCCCCS(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22O3S/c1-2-3-4-8-11-19(18)14(15(16)17)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,16,17)
InChIKeyOJXCLDCVFIXPIQ-UHFFFAOYSA-N
XLogP3.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.01
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

2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
CID 113474055
2-octylsulfinylbutanoic acid
CID 105355416
2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 54883215
2-benzyldodecanoic acid
CID 14250629
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
[(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
CID 67419025
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid
CID 62627598
octadecylsulfinylbenzene
CID 10937741

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfinyl-3-phenylpropanoic acid?
The IUPAC name of 2-hexylsulfinyl-3-phenylpropanoic acid (CID 60982355) is 2-hexylsulfinyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-hexylsulfinyl-3-phenylpropanoic acid?
The canonical SMILES for 2-hexylsulfinyl-3-phenylpropanoic acid is CCCCCCS(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-hexylsulfinyl-3-phenylpropanoic acid?
The InChIKey is OJXCLDCVFIXPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-2-3-4-8-11-19(18)14(15(16)17)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,16,17).
What are the key properties of 2-hexylsulfinyl-3-phenylpropanoic acid?
2-hexylsulfinyl-3-phenylpropanoic acid has a molecular weight of 282.40 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfinyl-3-phenylpropanoic acid is sourced from PubChem (CID 60982355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).