3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde

C10H9BrO4S — CID 117490348

IUPAC3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde
SMILESO=Cc1ccc(OC2CS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C10H9BrO4S/c11-9-3-7(4-12)1-2-10(9)15-8-5-16(13,14)6-8/h1-4,8H,5-6H2
InChIKeySIMDHQBBWKGUOX-UHFFFAOYSA-N
MW305.15 g/mol
LogP1.44
Rot. Bonds3

About 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde

3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde (PubChem CID 117490348) has the molecular formula C10H9BrO4S and a molecular weight of 305.15 g/mol. Its IUPAC name is 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde
PubChem CID117490348
Molecular FormulaC10H9BrO4S
Molecular Weight305.15 g/mol
Exact Mass303.94
IUPAC Name3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde
SMILESO=Cc1ccc(OC2CS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C10H9BrO4S/c11-9-3-7(4-12)1-2-10(9)15-8-5-16(13,14)6-8/h1-4,8H,5-6H2
InChIKeySIMDHQBBWKGUOX-UHFFFAOYSA-N
XLogP1.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde?
The IUPAC name of 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde (CID 117490348) is 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde?
The canonical SMILES for 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde is O=Cc1ccc(OC2CS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde?
The InChIKey is SIMDHQBBWKGUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4S/c11-9-3-7(4-12)1-2-10(9)15-8-5-16(13,14)6-8/h1-4,8H,5-6H2.
What are the key properties of 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde?
3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde has a molecular weight of 305.15 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,1-dioxothietan-3-yl)oxybenzaldehyde is sourced from PubChem (CID 117490348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).