2-(4-chlorosulfonylphenoxy)ethynyl acetate

C10H7ClO5S — CID 143157060

IUPAC2-(4-chlorosulfonylphenoxy)ethynyl acetate
SMILESCC(=O)OC#COc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H7ClO5S/c1-8(12)15-6-7-16-9-2-4-10(5-3-9)17(11,13)14/h2-5H,1H3
InChIKeySGJSDVALWVVOTB-UHFFFAOYSA-N
MW274.68 g/mol
LogP1.47
Rot. Bonds2

About 2-(4-chlorosulfonylphenoxy)ethynyl acetate

2-(4-chlorosulfonylphenoxy)ethynyl acetate (PubChem CID 143157060) has the molecular formula C10H7ClO5S and a molecular weight of 274.68 g/mol. Its IUPAC name is 2-(4-chlorosulfonylphenoxy)ethynyl acetate.

Molecular Properties

Compound Name2-(4-chlorosulfonylphenoxy)ethynyl acetate
PubChem CID143157060
Molecular FormulaC10H7ClO5S
Molecular Weight274.68 g/mol
Exact Mass273.97
IUPAC Name2-(4-chlorosulfonylphenoxy)ethynyl acetate
SMILESCC(=O)OC#COc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C10H7ClO5S/c1-8(12)15-6-7-16-9-2-4-10(5-3-9)17(11,13)14/h2-5H,1H3
InChIKeySGJSDVALWVVOTB-UHFFFAOYSA-N
XLogP1.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorosulfonylphenoxy)benzenesulfonyl chloride
CID 8484
4-(1-amino-1-oxobutan-2-yl)oxybenzenesulfonyl chloride
CID 82916384
4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915898
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
4-(4-propan-2-yloxyphenoxy)benzenesulfonyl chloride
CID 16740705
(3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate
CID 19832966
4-[(2S)-butan-2-yl]oxybenzenesulfonyl chloride
CID 98235111
4-(4-chlorophenoxy)benzenesulfonyl chloride;ethane
CID 143162061
sodium;4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;4-(4-hydroxybut-2-ynoxy)benzenesulfonate
CID 161365919
4-(1-cyanopropoxy)benzenesulfonyl chloride
CID 82917382
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
CID 167724205

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorosulfonylphenoxy)ethynyl acetate?
The IUPAC name of 2-(4-chlorosulfonylphenoxy)ethynyl acetate (CID 143157060) is 2-(4-chlorosulfonylphenoxy)ethynyl acetate.
What is the SMILES notation for 2-(4-chlorosulfonylphenoxy)ethynyl acetate?
The canonical SMILES for 2-(4-chlorosulfonylphenoxy)ethynyl acetate is CC(=O)OC#COc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 2-(4-chlorosulfonylphenoxy)ethynyl acetate?
The InChIKey is SGJSDVALWVVOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO5S/c1-8(12)15-6-7-16-9-2-4-10(5-3-9)17(11,13)14/h2-5H,1H3.
What are the key properties of 2-(4-chlorosulfonylphenoxy)ethynyl acetate?
2-(4-chlorosulfonylphenoxy)ethynyl acetate has a molecular weight of 274.68 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorosulfonylphenoxy)ethynyl acetate is sourced from PubChem (CID 143157060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).