[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate

C12H12ClNO7S — CID 8956816

IUPAC[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)O[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClNO7S/c13-10-5-8(14(16)17)1-2-11(10)20-6-12(15)21-9-3-4-22(18,19)7-9/h1-2,5,9H,3-4,6-7H2/t9-/m1/s1
InChIKeyIPNGEUPJUBANKR-SECBINFHSA-N
MW349.75 g/mol
LogP1.36
Rot. Bonds5

About [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate

[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate (PubChem CID 8956816) has the molecular formula C12H12ClNO7S and a molecular weight of 349.75 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
PubChem CID8956816
Molecular FormulaC12H12ClNO7S
Molecular Weight349.75 g/mol
Exact Mass349.00
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)O[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClNO7S/c13-10-5-8(14(16)17)1-2-11(10)20-6-12(15)21-9-3-4-22(18,19)7-9/h1-2,5,9H,3-4,6-7H2/t9-/m1/s1
InChIKeyIPNGEUPJUBANKR-SECBINFHSA-N
XLogP1.36
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2569224
2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide
CID 3713141
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
cyclohexyl 2-(2,4-dinitrophenoxy)acetate
CID 23889686
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870
2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693422
[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate
CID 2330703
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55849111
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-chloro-4-nitrophenoxy)-N-prop-2-enylacetamide
CID 3314376
[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate
CID 2331696

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate (CID 8956816) is [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])cc1Cl)O[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate?
The InChIKey is IPNGEUPJUBANKR-SECBINFHSA-N. The full InChI is InChI=1S/C12H12ClNO7S/c13-10-5-8(14(16)17)1-2-11(10)20-6-12(15)21-9-3-4-22(18,19)7-9/h1-2,5,9H,3-4,6-7H2/t9-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate?
[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate has a molecular weight of 349.75 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate is sourced from PubChem (CID 8956816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).