(2R)-2-(benzenesulfinyl)propanoic acid

C9H10O3S — CID 100915860

IUPAC(2R)-2-(benzenesulfinyl)propanoic acid
SMILESC[C@H](C(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-7(9(10)11)13(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-,13?/m1/s1
InChIKeyAKFBEKJEDUGXEP-KMPCPTCDSA-N
MW198.24 g/mol
LogP1.27
Rot. Bonds3

About (2R)-2-(benzenesulfinyl)propanoic acid

(2R)-2-(benzenesulfinyl)propanoic acid (PubChem CID 100915860) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is (2R)-2-(benzenesulfinyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzenesulfinyl)propanoic acid
PubChem CID100915860
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name(2R)-2-(benzenesulfinyl)propanoic acid
SMILESC[C@H](C(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C9H10O3S/c1-7(9(10)11)13(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-,13?/m1/s1
InChIKeyAKFBEKJEDUGXEP-KMPCPTCDSA-N
XLogP1.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzenesulfinyl)-3-methylbutanoic acid
CID 61304717
2-(4-nitrophenyl)sulfinylpropanoic acid
CID 61302571
[(R)-[(1R)-1-bromoethyl]sulfinyl]benzene
CID 16720775
3-amino-2-(benzenesulfinyl)propanoic acid
CID 64693814
2-(benzenesulfinyl)-1-(2,4-dichlorophenyl)propan-1-one
CID 64637609
4-[carboxy(phenyl)methyl]sulfinylbenzoic acid
CID 3643906
3-(benzenesulfinyl)-N-methylbutan-2-amine
CID 64657472
2-(benzenesulfinyl)-N-(2-cyanophenyl)propanamide
CID 64690239
3-(benzenesulfinyl)butan-1-amine
CID 81328702
(1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol
CID 177470262
2-(benzenesulfinyl)-1,2-diphenylethanone
CID 11131014
1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene
CID 16720872

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfinyl)propanoic acid?
The IUPAC name of (2R)-2-(benzenesulfinyl)propanoic acid (CID 100915860) is (2R)-2-(benzenesulfinyl)propanoic acid.
What is the SMILES notation for (2R)-2-(benzenesulfinyl)propanoic acid?
The canonical SMILES for (2R)-2-(benzenesulfinyl)propanoic acid is C[C@H](C(=O)O)S(=O)c1ccccc1.
What is the InChIKey of (2R)-2-(benzenesulfinyl)propanoic acid?
The InChIKey is AKFBEKJEDUGXEP-KMPCPTCDSA-N. The full InChI is InChI=1S/C9H10O3S/c1-7(9(10)11)13(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-,13?/m1/s1.
What are the key properties of (2R)-2-(benzenesulfinyl)propanoic acid?
(2R)-2-(benzenesulfinyl)propanoic acid has a molecular weight of 198.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfinyl)propanoic acid is sourced from PubChem (CID 100915860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).