methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate

C16H15NO4S — CID 4916052

IUPACmethyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H15NO4S/c1-21-16(18)12-6-8-15(9-7-12)22(19,20)17-10-13-4-2-3-5-14(13)11-17/h2-9H,10-11H2,1H3
InChIKeyFQSMBTDJGGLLGJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.18
Rot. Bonds3

About methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate

methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate (PubChem CID 4916052) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate
PubChem CID4916052
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namemethyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H15NO4S/c1-21-16(18)12-6-8-15(9-7-12)22(19,20)17-10-13-4-2-3-5-14(13)11-17/h2-9H,10-11H2,1H3
InChIKeyFQSMBTDJGGLLGJ-UHFFFAOYSA-N
XLogP2.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate?
The IUPAC name of methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate (CID 4916052) is methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate.
What is the SMILES notation for methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate?
The canonical SMILES for methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate is COC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate?
The InChIKey is FQSMBTDJGGLLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-21-16(18)12-6-8-15(9-7-12)22(19,20)17-10-13-4-2-3-5-14(13)11-17/h2-9H,10-11H2,1H3.
What are the key properties of methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate?
methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate has a molecular weight of 317.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dihydroisoindol-2-ylsulfonyl)benzoate is sourced from PubChem (CID 4916052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).