2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid

C12H14O5S2 — CID 64927181

IUPAC2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(SC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C12H14O5S2/c13-10-6-19(16,17)7-11(10)18-9-3-1-8(2-4-9)5-12(14)15/h1-4,10-11,13H,5-7H2,(H,14,15)
InChIKeyVKPFTOGFPQVGLE-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.56
Rot. Bonds4

About 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid

2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid (PubChem CID 64927181) has the molecular formula C12H14O5S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid
PubChem CID64927181
Molecular FormulaC12H14O5S2
Molecular Weight302.37 g/mol
Exact Mass302.03
IUPAC Name2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(SC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C12H14O5S2/c13-10-6-19(16,17)7-11(10)18-9-3-1-8(2-4-9)5-12(14)15/h1-4,10-11,13H,5-7H2,(H,14,15)
InChIKeyVKPFTOGFPQVGLE-UHFFFAOYSA-N
XLogP0.56
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid (CID 64927181) is 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(SC2CS(=O)(=O)CC2O)cc1.
What is the InChIKey of 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid?
The InChIKey is VKPFTOGFPQVGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S2/c13-10-6-19(16,17)7-11(10)18-9-3-1-8(2-4-9)5-12(14)15/h1-4,10-11,13H,5-7H2,(H,14,15).
What are the key properties of 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid?
2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid has a molecular weight of 302.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 64927181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).