2-[(S)-butylsulfinyl]benzoic acid

C11H14O3S — CID 11009661

IUPAC2-[(S)-butylsulfinyl]benzoic acid
SMILESCCCC[S@](=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H14O3S/c1-2-3-8-15(14)10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)/t15-/m0/s1
InChIKeyZKQPIIOUSAZMPP-HNNXBMFYSA-N
MW226.30 g/mol
LogP2.29
Rot. Bonds5

About 2-[(S)-butylsulfinyl]benzoic acid

2-[(S)-butylsulfinyl]benzoic acid (PubChem CID 11009661) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(S)-butylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[(S)-butylsulfinyl]benzoic acid
PubChem CID11009661
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-[(S)-butylsulfinyl]benzoic acid
SMILESCCCC[S@](=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H14O3S/c1-2-3-8-15(14)10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)/t15-/m0/s1
InChIKeyZKQPIIOUSAZMPP-HNNXBMFYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-phenylbutylsulfinyl)benzoic acid
CID 114334376
2-butylsulfinylphenol
CID 588406
2-(ethoxymethylsulfinyl)benzoic acid
CID 65369158
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
decane;phthalic acid
CID 158763790
2-[2-(methylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 60983630
2-(2-carboxyphenyl)sulfinylbenzoic acid;bis(1-hexadecylpyridin-1-ium)
CID 67781958
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
2-[(R)-2-morpholin-4-ylethylsulfinyl]benzoic acid
CID 92966056
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid
CID 87961640
docosane;2-hydroxybenzoic acid
CID 161423500

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-butylsulfinyl]benzoic acid?
The IUPAC name of 2-[(S)-butylsulfinyl]benzoic acid (CID 11009661) is 2-[(S)-butylsulfinyl]benzoic acid.
What is the SMILES notation for 2-[(S)-butylsulfinyl]benzoic acid?
The canonical SMILES for 2-[(S)-butylsulfinyl]benzoic acid is CCCC[S@](=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(S)-butylsulfinyl]benzoic acid?
The InChIKey is ZKQPIIOUSAZMPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-3-8-15(14)10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)/t15-/m0/s1.
What are the key properties of 2-[(S)-butylsulfinyl]benzoic acid?
2-[(S)-butylsulfinyl]benzoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-butylsulfinyl]benzoic acid is sourced from PubChem (CID 11009661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).