2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid

C17H18O4S — CID 123116273

IUPAC2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)S(=O)CCCOc1ccccc1
InChIInChI=1S/C17H18O4S/c18-17(19)16(14-8-3-1-4-9-14)22(20)13-7-12-21-15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,18,19)
InChIKeyBCFIEHLQCFJTIK-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.03
Rot. Bonds8

About 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid

2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid (PubChem CID 123116273) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid
PubChem CID123116273
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)S(=O)CCCOc1ccccc1
InChIInChI=1S/C17H18O4S/c18-17(19)16(14-8-3-1-4-9-14)22(20)13-7-12-21-15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,18,19)
InChIKeyBCFIEHLQCFJTIK-UHFFFAOYSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.03
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

4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid
CID 123123333
2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
CID 123103873
3-(3-phenoxypropylsulfinyl)butan-1-amine
CID 81195865
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid
CID 106677371
2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid
CID 123103957
2-ethyl-5-phenoxypentanoic acid
CID 62936111
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
2-(3-chlorophenyl)-5-phenoxypentanoic acid
CID 79431082
2-[2-phenoxyethoxy(phenyl)methyl]butanoic acid
CID 91113371
acetic acid;butoxybenzene
CID 162338086
9-phenoxynonanoic acid
CID 15887638

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid?
The IUPAC name of 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid (CID 123116273) is 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid.
What is the SMILES notation for 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid?
The canonical SMILES for 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid is O=C(O)C(c1ccccc1)S(=O)CCCOc1ccccc1.
What is the InChIKey of 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid?
The InChIKey is BCFIEHLQCFJTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c18-17(19)16(14-8-3-1-4-9-14)22(20)13-7-12-21-15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,18,19).
What are the key properties of 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid?
2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid has a molecular weight of 318.39 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid is sourced from PubChem (CID 123116273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).