methyl 2-(benzenesulfonyl)acetate

C9H10O4S — CID 555619

IUPACmethyl 2-(benzenesulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyNLEAIFBNKPYTGN-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.63
Rot. Bonds3

About methyl 2-(benzenesulfonyl)acetate

methyl 2-(benzenesulfonyl)acetate (PubChem CID 555619) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)acetate
PubChem CID555619
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Namemethyl 2-(benzenesulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyNLEAIFBNKPYTGN-UHFFFAOYSA-N
XLogP0.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)acetate (CID 555619) is methyl 2-(benzenesulfonyl)acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)acetate is COC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)acetate?
The InChIKey is NLEAIFBNKPYTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-(benzenesulfonyl)acetate?
methyl 2-(benzenesulfonyl)acetate has a molecular weight of 214.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)acetate is sourced from PubChem (CID 555619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).