2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid

C13H16O4S — CID 64927594

IUPAC2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)CC2CCOC2)cc1
InChIInChI=1S/C13H16O4S/c14-13(15)7-10-1-3-12(4-2-10)18(16)9-11-5-6-17-8-11/h1-4,11H,5-9H2,(H,14,15)
InChIKeyLHQQWCCKLXRNDS-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.46
Rot. Bonds5

About 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid

2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid (PubChem CID 64927594) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid
PubChem CID64927594
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)CC2CCOC2)cc1
InChIInChI=1S/C13H16O4S/c14-13(15)7-10-1-3-12(4-2-10)18(16)9-11-5-6-17-8-11/h1-4,11H,5-9H2,(H,14,15)
InChIKeyLHQQWCCKLXRNDS-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid
CID 60920003
2-[4-[(4-methylmorpholin-2-yl)methylsulfinyl]phenyl]acetic acid
CID 79182124
2-(oxolan-3-ylmethylsulfinyl)benzoic acid
CID 54977251
2-[4-(2-morpholin-4-yl-2-oxoethyl)sulfinylphenyl]acetic acid
CID 64928981
2-[4-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetic acid
CID 167929677
2-methyl-6-(oxolan-3-ylmethylsulfinyl)aniline
CID 81186940
N-[2-(oxolan-3-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 114130505
2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid
CID 57069185
2-[4-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 105344934
4-(cyclobutylmethylsulfinyl)benzoic acid
CID 65457922
4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid
CID 129469912
1-(oxolan-3-yl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 103986247

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid (CID 64927594) is 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)CC2CCOC2)cc1.
What is the InChIKey of 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid?
The InChIKey is LHQQWCCKLXRNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c14-13(15)7-10-1-3-12(4-2-10)18(16)9-11-5-6-17-8-11/h1-4,11H,5-9H2,(H,14,15).
What are the key properties of 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid?
2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid has a molecular weight of 268.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-3-ylmethylsulfinyl)phenyl]acetic acid is sourced from PubChem (CID 64927594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).