2-(oxolan-3-ylmethylsulfinyl)benzoic acid

C12H14O4S — CID 54977251

IUPAC2-(oxolan-3-ylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)CC1CCOC1
InChIInChI=1S/C12H14O4S/c13-12(14)10-3-1-2-4-11(10)17(15)8-9-5-6-16-7-9/h1-4,9H,5-8H2,(H,13,14)
InChIKeyQRARDLYXYNAYGJ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.53
Rot. Bonds4

About 2-(oxolan-3-ylmethylsulfinyl)benzoic acid

2-(oxolan-3-ylmethylsulfinyl)benzoic acid (PubChem CID 54977251) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(oxolan-3-ylmethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-(oxolan-3-ylmethylsulfinyl)benzoic acid
PubChem CID54977251
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(oxolan-3-ylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)CC1CCOC1
InChIInChI=1S/C12H14O4S/c13-12(14)10-3-1-2-4-11(10)17(15)8-9-5-6-16-7-9/h1-4,9H,5-8H2,(H,13,14)
InChIKeyQRARDLYXYNAYGJ-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylmethylsulfinyl)benzoic acid?
The IUPAC name of 2-(oxolan-3-ylmethylsulfinyl)benzoic acid (CID 54977251) is 2-(oxolan-3-ylmethylsulfinyl)benzoic acid.
What is the SMILES notation for 2-(oxolan-3-ylmethylsulfinyl)benzoic acid?
The canonical SMILES for 2-(oxolan-3-ylmethylsulfinyl)benzoic acid is O=C(O)c1ccccc1S(=O)CC1CCOC1.
What is the InChIKey of 2-(oxolan-3-ylmethylsulfinyl)benzoic acid?
The InChIKey is QRARDLYXYNAYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-12(14)10-3-1-2-4-11(10)17(15)8-9-5-6-16-7-9/h1-4,9H,5-8H2,(H,13,14).
What are the key properties of 2-(oxolan-3-ylmethylsulfinyl)benzoic acid?
2-(oxolan-3-ylmethylsulfinyl)benzoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylmethylsulfinyl)benzoic acid is sourced from PubChem (CID 54977251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).