3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride

C20H18BrClO4S2 — CID 159415036

IUPAC3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride
SMILESC#Cc1ccccc1.COc1ccc(S(=O)(=O)Cl)cc1.COc1sccc1Br
InChIInChI=1S/C8H6.C7H7ClO3S.C5H5BrOS/c1-2-8-6-4-3-5-7-8;1-11-6-2-4-7(5-3-6)12(8,9)10;1-7-5-4(6)2-3-8-5/h1,3-7H;2-5H,1H3;2-3H,1H3
InChIKeyLPBBCEAJMXIOKR-UHFFFAOYSA-N
MW501.85 g/mol
LogP5.81
Rot. Bonds3

About 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride

3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride (PubChem CID 159415036) has the molecular formula C20H18BrClO4S2 and a molecular weight of 501.85 g/mol. Its IUPAC name is 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride
PubChem CID159415036
Molecular FormulaC20H18BrClO4S2
Molecular Weight501.85 g/mol
Exact Mass499.95
IUPAC Name3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride
SMILESC#Cc1ccccc1.COc1ccc(S(=O)(=O)Cl)cc1.COc1sccc1Br
InChIInChI=1S/C8H6.C7H7ClO3S.C5H5BrOS/c1-2-8-6-4-3-5-7-8;1-11-6-2-4-7(5-3-6)12(8,9)10;1-7-5-4(6)2-3-8-5/h1,3-7H;2-5H,1H3;2-3H,1H3
InChIKeyLPBBCEAJMXIOKR-UHFFFAOYSA-N
XLogP5.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride (CID 159415036) is 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride is C#Cc1ccccc1.COc1ccc(S(=O)(=O)Cl)cc1.COc1sccc1Br.
What is the InChIKey of 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride?
The InChIKey is LPBBCEAJMXIOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C7H7ClO3S.C5H5BrOS/c1-2-8-6-4-3-5-7-8;1-11-6-2-4-7(5-3-6)12(8,9)10;1-7-5-4(6)2-3-8-5/h1,3-7H;2-5H,1H3;2-3H,1H3.
What are the key properties of 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride?
3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride has a molecular weight of 501.85 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 159415036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).