2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid

C11H11IO6S — CID 82994954

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C11H11IO6S/c12-6-1-2-9(7(3-6)11(14)15)18-10-5-19(16,17)4-8(10)13/h1-3,8,10,13H,4-5H2,(H,14,15)
InChIKeyDWIBKTCIMTYTMD-UHFFFAOYSA-N
MW398.17 g/mol
LogP0.53
Rot. Bonds3

About 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid

2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid (PubChem CID 82994954) has the molecular formula C11H11IO6S and a molecular weight of 398.17 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid
PubChem CID82994954
Molecular FormulaC11H11IO6S
Molecular Weight398.17 g/mol
Exact Mass397.93
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C11H11IO6S/c12-6-1-2-9(7(3-6)11(14)15)18-10-5-19(16,17)4-8(10)13/h1-3,8,10,13H,4-5H2,(H,14,15)
InChIKeyDWIBKTCIMTYTMD-UHFFFAOYSA-N
XLogP0.53
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxycycloheptyl)oxy-5-iodobenzoic acid
CID 82995256
2-cyclopentyloxy-5-iodobenzoic acid
CID 82995934
5-iodo-2-(oxan-4-yloxy)benzoic acid
CID 82995110
3,5-dichloro-2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzoic acid
CID 60884471
1-[4-fluoro-2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxyphenyl]ethanone
CID 63069387
4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60885090
4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102946444
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102947240
4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60884883
1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
CID 60880293
5-iodo-2-propoxybenzoic acid
CID 10804556
3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carbaldehyde
CID 79156842

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid (CID 82994954) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid?
The InChIKey is DWIBKTCIMTYTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO6S/c12-6-1-2-9(7(3-6)11(14)15)18-10-5-19(16,17)4-8(10)13/h1-3,8,10,13H,4-5H2,(H,14,15).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid has a molecular weight of 398.17 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-5-iodobenzoic acid is sourced from PubChem (CID 82994954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).