(3-bromophenyl) 1,1-dioxothiane-4-carboxylate

C12H13BrO4S — CID 175573946

IUPAC(3-bromophenyl) 1,1-dioxothiane-4-carboxylate
SMILESO=C(Oc1cccc(Br)c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H13BrO4S/c13-10-2-1-3-11(8-10)17-12(14)9-4-6-18(15,16)7-5-9/h1-3,8-9H,4-7H2
InChIKeyNJGUSAZKPQPBMJ-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.18
Rot. Bonds2

About (3-bromophenyl) 1,1-dioxothiane-4-carboxylate

(3-bromophenyl) 1,1-dioxothiane-4-carboxylate (PubChem CID 175573946) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is (3-bromophenyl) 1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 1,1-dioxothiane-4-carboxylate
PubChem CID175573946
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name(3-bromophenyl) 1,1-dioxothiane-4-carboxylate
SMILESO=C(Oc1cccc(Br)c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H13BrO4S/c13-10-2-1-3-11(8-10)17-12(14)9-4-6-18(15,16)7-5-9/h1-3,8-9H,4-7H2
InChIKeyNJGUSAZKPQPBMJ-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174897565
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CID 9090884
[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate
CID 91728177
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
(3-bromophenyl) 2-hydroxyacetate
CID 130732790
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
(2,6-dichlorophenyl) 1,1-dioxothiolane-3-carboxylate
CID 86909284
(3-sulfamoylphenyl) cyclopropanecarboxylate
CID 175230114
(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate
CID 16566374
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 1,1-dioxothiane-4-carboxylate?
The IUPAC name of (3-bromophenyl) 1,1-dioxothiane-4-carboxylate (CID 175573946) is (3-bromophenyl) 1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for (3-bromophenyl) 1,1-dioxothiane-4-carboxylate?
The canonical SMILES for (3-bromophenyl) 1,1-dioxothiane-4-carboxylate is O=C(Oc1cccc(Br)c1)C1CCS(=O)(=O)CC1.
What is the InChIKey of (3-bromophenyl) 1,1-dioxothiane-4-carboxylate?
The InChIKey is NJGUSAZKPQPBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c13-10-2-1-3-11(8-10)17-12(14)9-4-6-18(15,16)7-5-9/h1-3,8-9H,4-7H2.
What are the key properties of (3-bromophenyl) 1,1-dioxothiane-4-carboxylate?
(3-bromophenyl) 1,1-dioxothiane-4-carboxylate has a molecular weight of 333.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 175573946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).