2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid

C8H14O5S — CID 15312148

IUPAC2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)CC1(O)CCOCC1
InChIInChI=1S/C8H14O5S/c9-7(10)5-14(12)6-8(11)1-3-13-4-2-8/h11H,1-6H2,(H,9,10)
InChIKeyRQZZPFYZWGJSLA-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.64
Rot. Bonds4

About 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid

2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid (PubChem CID 15312148) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid
PubChem CID15312148
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)CC1(O)CCOCC1
InChIInChI=1S/C8H14O5S/c9-7(10)5-14(12)6-8(11)1-3-13-4-2-8/h11H,1-6H2,(H,9,10)
InChIKeyRQZZPFYZWGJSLA-UHFFFAOYSA-N
XLogP-0.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid (CID 15312148) is 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid is O=C(O)CS(=O)CC1(O)CCOCC1.
What is the InChIKey of 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid?
The InChIKey is RQZZPFYZWGJSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c9-7(10)5-14(12)6-8(11)1-3-13-4-2-8/h11H,1-6H2,(H,9,10).
What are the key properties of 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid?
2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid has a molecular weight of 222.26 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyoxan-4-yl)methylsulfinyl]acetic acid is sourced from PubChem (CID 15312148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).