4-ethynylsulfonyl-1,2-dimethoxybenzene

C10H10O4S — CID 10176908

IUPAC4-ethynylsulfonyl-1,2-dimethoxybenzene
SMILESC#CS(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C10H10O4S/c1-4-15(11,12)8-5-6-9(13-2)10(7-8)14-3/h1,5-7H,2-3H3
InChIKeyOVQJABLALMLYCE-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.07
Rot. Bonds3

About 4-ethynylsulfonyl-1,2-dimethoxybenzene

4-ethynylsulfonyl-1,2-dimethoxybenzene (PubChem CID 10176908) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-ethynylsulfonyl-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-ethynylsulfonyl-1,2-dimethoxybenzene
PubChem CID10176908
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name4-ethynylsulfonyl-1,2-dimethoxybenzene
SMILESC#CS(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C10H10O4S/c1-4-15(11,12)8-5-6-9(13-2)10(7-8)14-3/h1,5-7H,2-3H3
InChIKeyOVQJABLALMLYCE-UHFFFAOYSA-N
XLogP1.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynylsulfonyl-1,2-dimethoxybenzene?
The IUPAC name of 4-ethynylsulfonyl-1,2-dimethoxybenzene (CID 10176908) is 4-ethynylsulfonyl-1,2-dimethoxybenzene.
What is the SMILES notation for 4-ethynylsulfonyl-1,2-dimethoxybenzene?
The canonical SMILES for 4-ethynylsulfonyl-1,2-dimethoxybenzene is C#CS(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-ethynylsulfonyl-1,2-dimethoxybenzene?
The InChIKey is OVQJABLALMLYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-4-15(11,12)8-5-6-9(13-2)10(7-8)14-3/h1,5-7H,2-3H3.
What are the key properties of 4-ethynylsulfonyl-1,2-dimethoxybenzene?
4-ethynylsulfonyl-1,2-dimethoxybenzene has a molecular weight of 226.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylsulfonyl-1,2-dimethoxybenzene is sourced from PubChem (CID 10176908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).