3-ethynylbenzenesulfonyl chloride

C8H5ClO2S — CID 55279470

IUPAC3-ethynylbenzenesulfonyl chloride
SMILESC#Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H5ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H
InChIKeyMOYPCQHELPVQTB-UHFFFAOYSA-N
MW200.65 g/mol
LogP1.60
Rot. Bonds1

About 3-ethynylbenzenesulfonyl chloride

3-ethynylbenzenesulfonyl chloride (PubChem CID 55279470) has the molecular formula C8H5ClO2S and a molecular weight of 200.65 g/mol. Its IUPAC name is 3-ethynylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-ethynylbenzenesulfonyl chloride
PubChem CID55279470
Molecular FormulaC8H5ClO2S
Molecular Weight200.65 g/mol
Exact Mass199.97
IUPAC Name3-ethynylbenzenesulfonyl chloride
SMILESC#Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H5ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H
InChIKeyMOYPCQHELPVQTB-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethynylbenzenesulfonyl chloride?
The IUPAC name of 3-ethynylbenzenesulfonyl chloride (CID 55279470) is 3-ethynylbenzenesulfonyl chloride.
What is the SMILES notation for 3-ethynylbenzenesulfonyl chloride?
The canonical SMILES for 3-ethynylbenzenesulfonyl chloride is C#Cc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-ethynylbenzenesulfonyl chloride?
The InChIKey is MOYPCQHELPVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H.
What are the key properties of 3-ethynylbenzenesulfonyl chloride?
3-ethynylbenzenesulfonyl chloride has a molecular weight of 200.65 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylbenzenesulfonyl chloride is sourced from PubChem (CID 55279470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).