butyl methanesulfonate;1,3-dibromo-2-benzothiophene

C13H16Br2O3S2 — CID 161346393

IUPACbutyl methanesulfonate;1,3-dibromo-2-benzothiophene
SMILESBrc1sc(Br)c2ccccc12.CCCCOS(C)(=O)=O
InChIInChI=1S/C8H4Br2S.C5H12O3S/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-4-5-8-9(2,6)7/h1-4H;3-5H2,1-2H3
InChIKeyVNISPOCVLRIILT-UHFFFAOYSA-N
MW444.21 g/mol
LogP5.19
Rot. Bonds4

About butyl methanesulfonate;1,3-dibromo-2-benzothiophene

butyl methanesulfonate;1,3-dibromo-2-benzothiophene (PubChem CID 161346393) has the molecular formula C13H16Br2O3S2 and a molecular weight of 444.21 g/mol. Its IUPAC name is butyl methanesulfonate;1,3-dibromo-2-benzothiophene.

Molecular Properties

Compound Namebutyl methanesulfonate;1,3-dibromo-2-benzothiophene
PubChem CID161346393
Molecular FormulaC13H16Br2O3S2
Molecular Weight444.21 g/mol
Exact Mass441.89
IUPAC Namebutyl methanesulfonate;1,3-dibromo-2-benzothiophene
SMILESBrc1sc(Br)c2ccccc12.CCCCOS(C)(=O)=O
InChIInChI=1S/C8H4Br2S.C5H12O3S/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-4-5-8-9(2,6)7/h1-4H;3-5H2,1-2H3
InChIKeyVNISPOCVLRIILT-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.21
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl methanesulfonate;1,3-dibromo-2-benzothiophene?
The IUPAC name of butyl methanesulfonate;1,3-dibromo-2-benzothiophene (CID 161346393) is butyl methanesulfonate;1,3-dibromo-2-benzothiophene.
What is the SMILES notation for butyl methanesulfonate;1,3-dibromo-2-benzothiophene?
The canonical SMILES for butyl methanesulfonate;1,3-dibromo-2-benzothiophene is Brc1sc(Br)c2ccccc12.CCCCOS(C)(=O)=O.
What is the InChIKey of butyl methanesulfonate;1,3-dibromo-2-benzothiophene?
The InChIKey is VNISPOCVLRIILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2S.C5H12O3S/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-4-5-8-9(2,6)7/h1-4H;3-5H2,1-2H3.
What are the key properties of butyl methanesulfonate;1,3-dibromo-2-benzothiophene?
butyl methanesulfonate;1,3-dibromo-2-benzothiophene has a molecular weight of 444.21 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl methanesulfonate;1,3-dibromo-2-benzothiophene is sourced from PubChem (CID 161346393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).