methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate

C11H11ClO5S — CID 86759614

IUPACmethyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate
SMILESCOC(=O)CC1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C11H11ClO5S/c1-16-11(13)6-8-4-7-5-9(18(12,14)15)2-3-10(7)17-8/h2-3,5,8H,4,6H2,1H3
InChIKeyNDMKHMYBHGEODQ-UHFFFAOYSA-N
MW290.72 g/mol
LogP1.48
Rot. Bonds3

About methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate

methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate (PubChem CID 86759614) has the molecular formula C11H11ClO5S and a molecular weight of 290.72 g/mol. Its IUPAC name is methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate
PubChem CID86759614
Molecular FormulaC11H11ClO5S
Molecular Weight290.72 g/mol
Exact Mass290.00
IUPAC Namemethyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate
SMILESCOC(=O)CC1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C11H11ClO5S/c1-16-11(13)6-8-4-7-5-9(18(12,14)15)2-3-10(7)17-8/h2-3,5,8H,4,6H2,1H3
InChIKeyNDMKHMYBHGEODQ-UHFFFAOYSA-N
XLogP1.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate?
The IUPAC name of methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate (CID 86759614) is methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate?
The canonical SMILES for methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate is COC(=O)CC1Cc2cc(S(=O)(=O)Cl)ccc2O1.
What is the InChIKey of methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate?
The InChIKey is NDMKHMYBHGEODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5S/c1-16-11(13)6-8-4-7-5-9(18(12,14)15)2-3-10(7)17-8/h2-3,5,8H,4,6H2,1H3.
What are the key properties of methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate?
methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate has a molecular weight of 290.72 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 86759614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).