[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate

C11H11IO4 — CID 124638021

IUPAC[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate
SMILESO=C(O[C@H]1COCCO1)c1ccc(I)cc1
InChIInChI=1S/C11H11IO4/c12-9-3-1-8(2-4-9)11(13)16-10-7-14-5-6-15-10/h1-4,10H,5-7H2/t10-/m0/s1
InChIKeyZTKLTUQGGKNYDZ-JTQLQIEISA-N
MW334.11 g/mol
LogP1.82
Rot. Bonds2

About [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate

[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate (PubChem CID 124638021) has the molecular formula C11H11IO4 and a molecular weight of 334.11 g/mol. Its IUPAC name is [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate
PubChem CID124638021
Molecular FormulaC11H11IO4
Molecular Weight334.11 g/mol
Exact Mass333.97
IUPAC Name[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate
SMILESO=C(O[C@H]1COCCO1)c1ccc(I)cc1
InChIInChI=1S/C11H11IO4/c12-9-3-1-8(2-4-9)11(13)16-10-7-14-5-6-15-10/h1-4,10H,5-7H2/t10-/m0/s1
InChIKeyZTKLTUQGGKNYDZ-JTQLQIEISA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,4,7,10,13-pentaoxacyclopentadec-2-yloxycarbonyl)phenyl] 4-[(2S)-2-methylbutoxy]benzoate
CID 10370221
[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
CID 125480085
1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate
CID 162409372
bis(1,4-dioxan-2-yl) butanedioate
CID 174800300
bis(1,4-dioxan-2-yl) propanedioate
CID 66931654
1,4-dioxan-2-yl 1-benzothiophene-2-carboxylate
CID 162409126
(4-iodobenzoyl) 4-iodobenzenecarboperoxoate
CID 141495091
1,4-dioxan-2-yl 2-chloroacetate
CID 59637958
4-iodobenzenecarboperoxoic acid
CID 22125857
oxolan-3-yl 4-aminobenzoate
CID 63558656
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
oxolan-3-yl 4-fluorobenzoate
CID 63663417

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate?
The IUPAC name of [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate (CID 124638021) is [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate?
The canonical SMILES for [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate is O=C(O[C@H]1COCCO1)c1ccc(I)cc1.
What is the InChIKey of [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate?
The InChIKey is ZTKLTUQGGKNYDZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11IO4/c12-9-3-1-8(2-4-9)11(13)16-10-7-14-5-6-15-10/h1-4,10H,5-7H2/t10-/m0/s1.
What are the key properties of [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate?
[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate has a molecular weight of 334.11 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,4-dioxan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 124638021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).