2-benzhydrylsulfinylacetic acid

C15H14O3S — CID 3085267

IUPAC2-benzhydrylsulfinylacetic acid
SMILESO=C(O)CS(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChIKeyQARQPIWTMBRJFX-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.61
Rot. Bonds5

About 2-benzhydrylsulfinylacetic acid

2-benzhydrylsulfinylacetic acid (PubChem CID 3085267) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-benzhydrylsulfinylacetic acid.

Molecular Properties

Compound Name2-benzhydrylsulfinylacetic acid
PubChem CID3085267
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-benzhydrylsulfinylacetic acid
SMILESO=C(O)CS(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChIKeyQARQPIWTMBRJFX-UHFFFAOYSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfinylacetic acid?
The IUPAC name of 2-benzhydrylsulfinylacetic acid (CID 3085267) is 2-benzhydrylsulfinylacetic acid.
What is the SMILES notation for 2-benzhydrylsulfinylacetic acid?
The canonical SMILES for 2-benzhydrylsulfinylacetic acid is O=C(O)CS(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydrylsulfinylacetic acid?
The InChIKey is QARQPIWTMBRJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17).
What are the key properties of 2-benzhydrylsulfinylacetic acid?
2-benzhydrylsulfinylacetic acid has a molecular weight of 274.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfinylacetic acid is sourced from PubChem (CID 3085267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).