2-(oxan-4-ylsulfinyl)benzoic acid

C12H14O4S — CID 63936899

IUPAC2-(oxan-4-ylsulfinyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)C1CCOCC1
InChIInChI=1S/C12H14O4S/c13-12(14)10-3-1-2-4-11(10)17(15)9-5-7-16-8-6-9/h1-4,9H,5-8H2,(H,13,14)
InChIKeyPSBFGMRTFIEQKG-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.67
Rot. Bonds3

About 2-(oxan-4-ylsulfinyl)benzoic acid

2-(oxan-4-ylsulfinyl)benzoic acid (PubChem CID 63936899) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-(oxan-4-ylsulfinyl)benzoic acid
PubChem CID63936899
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(oxan-4-ylsulfinyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)C1CCOCC1
InChIInChI=1S/C12H14O4S/c13-12(14)10-3-1-2-4-11(10)17(15)9-5-7-16-8-6-9/h1-4,9H,5-8H2,(H,13,14)
InChIKeyPSBFGMRTFIEQKG-UHFFFAOYSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Salirasib
CID 5469318
(o-Carboxyphenylthio)acetic acid
CID 8660
2-(Methylthio)benzoic acid
CID 19498
4-(Methylthio)benzoic acid
CID 83230
3-(Methylthio)benzoic Acid
CID 220329
Benzoic acid, 4-(phenylsulfonyl)-
CID 79322
2-(Benzylsulfanyl)benzoic acid
CID 264182
2-(Phenylthio)benzoic acid
CID 15210
4-(Ethylthio)benzoic acid
CID 83231
3-((1-Carboxy-4-mercaptobutyl)thio)benzoic acid
CID 11666386
2-(Benzylsulfonyl)benzoic acid
CID 561426
2-(Ethanesulfinyl)benzoic acid
CID 2997876

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfinyl)benzoic acid?
The IUPAC name of 2-(oxan-4-ylsulfinyl)benzoic acid (CID 63936899) is 2-(oxan-4-ylsulfinyl)benzoic acid.
What is the SMILES notation for 2-(oxan-4-ylsulfinyl)benzoic acid?
The canonical SMILES for 2-(oxan-4-ylsulfinyl)benzoic acid is O=C(O)c1ccccc1S(=O)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylsulfinyl)benzoic acid?
The InChIKey is PSBFGMRTFIEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-12(14)10-3-1-2-4-11(10)17(15)9-5-7-16-8-6-9/h1-4,9H,5-8H2,(H,13,14).
What are the key properties of 2-(oxan-4-ylsulfinyl)benzoic acid?
2-(oxan-4-ylsulfinyl)benzoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfinyl)benzoic acid is sourced from PubChem (CID 63936899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).