2-(4-phenylbutylsulfinyl)benzoic acid

C17H18O3S — CID 114334376

IUPAC2-(4-phenylbutylsulfinyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)CCCCc1ccccc1
InChIInChI=1S/C17H18O3S/c18-17(19)15-11-4-5-12-16(15)21(20)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2,(H,18,19)
InChIKeySODABLMWYZALEN-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.52
Rot. Bonds7

About 2-(4-phenylbutylsulfinyl)benzoic acid

2-(4-phenylbutylsulfinyl)benzoic acid (PubChem CID 114334376) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(4-phenylbutylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-(4-phenylbutylsulfinyl)benzoic acid
PubChem CID114334376
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-(4-phenylbutylsulfinyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)CCCCc1ccccc1
InChIInChI=1S/C17H18O3S/c18-17(19)15-11-4-5-12-16(15)21(20)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2,(H,18,19)
InChIKeySODABLMWYZALEN-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.52
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-[(S)-butylsulfinyl]benzoic acid
CID 11009661
4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089
2-[(R)-4-phenylbutylsulfinyl]acetic acid
CID 124595116
2-[(4-fluorophenyl)methylsulfinyl]benzoic acid
CID 54883693
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2-[(R)-2-morpholin-4-ylethylsulfinyl]benzoic acid
CID 92966056
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
1-fluoro-4-(4-phenylbutylsulfinyl)benzene
CID 114334866
2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid
CID 87961640
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-[2-(methylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 60983630
2-(ethoxymethylsulfinyl)benzoic acid
CID 65369158

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutylsulfinyl)benzoic acid?
The IUPAC name of 2-(4-phenylbutylsulfinyl)benzoic acid (CID 114334376) is 2-(4-phenylbutylsulfinyl)benzoic acid.
What is the SMILES notation for 2-(4-phenylbutylsulfinyl)benzoic acid?
The canonical SMILES for 2-(4-phenylbutylsulfinyl)benzoic acid is O=C(O)c1ccccc1S(=O)CCCCc1ccccc1.
What is the InChIKey of 2-(4-phenylbutylsulfinyl)benzoic acid?
The InChIKey is SODABLMWYZALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c18-17(19)15-11-4-5-12-16(15)21(20)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2,(H,18,19).
What are the key properties of 2-(4-phenylbutylsulfinyl)benzoic acid?
2-(4-phenylbutylsulfinyl)benzoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutylsulfinyl)benzoic acid is sourced from PubChem (CID 114334376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).