methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate

C17H16O4S — CID 11726831

IUPACmethyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)Cc2ccccc2C1
InChIInChI=1S/C17H16O4S/c1-21-16(18)17(11-13-7-5-6-8-14(13)12-17)22(19,20)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3
InChIKeyVZRREYWIRUWMNA-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.17
Rot. Bonds3

About methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate

methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate (PubChem CID 11726831) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate
PubChem CID11726831
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Namemethyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)Cc2ccccc2C1
InChIInChI=1S/C17H16O4S/c1-21-16(18)17(11-13-7-5-6-8-14(13)12-17)22(19,20)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3
InChIKeyVZRREYWIRUWMNA-UHFFFAOYSA-N
XLogP2.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate (CID 11726831) is methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)Cc2ccccc2C1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate?
The InChIKey is VZRREYWIRUWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-21-16(18)17(11-13-7-5-6-8-14(13)12-17)22(19,20)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate?
methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 11726831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).