[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate

C12H13BrO5S — CID 2330703

IUPAC[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1)O[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrO5S/c13-9-1-3-10(4-2-9)17-7-12(14)18-11-5-6-19(15,16)8-11/h1-4,11H,5-8H2/t11-/m0/s1
InChIKeyZNRIOANQHTVOPZ-NSHDSACASA-N
MW349.20 g/mol
LogP1.56
Rot. Bonds4

About [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate

[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate (PubChem CID 2330703) has the molecular formula C12H13BrO5S and a molecular weight of 349.20 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate
PubChem CID2330703
Molecular FormulaC12H13BrO5S
Molecular Weight349.20 g/mol
Exact Mass347.97
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1)O[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrO5S/c13-9-1-3-10(4-2-9)17-7-12(14)18-11-5-6-19(15,16)8-11/h1-4,11H,5-8H2/t11-/m0/s1
InChIKeyZNRIOANQHTVOPZ-NSHDSACASA-N
XLogP1.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate
CID 2331696
[(3S)-1-methylpiperidin-3-yl] 2-(4-bromophenoxy)acetate
CID 895719
[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate
CID 1420492
[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
CID 8956816
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3937508
cyclohexyl 2-(4-chlorophenoxy)acetate
CID 836188
methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate
CID 43676860
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate
CID 3129050
[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
CID 166570820
2-(4-bromophenoxy)-1-cyclohexylethanone
CID 115582228
2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40850160

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate (CID 2330703) is [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate is O=C(COc1ccc(Br)cc1)O[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is ZNRIOANQHTVOPZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrO5S/c13-9-1-3-10(4-2-9)17-7-12(14)18-11-5-6-19(15,16)8-11/h1-4,11H,5-8H2/t11-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate?
[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 349.20 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 2330703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).