ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate

C19H17NO4S — CID 10291741

IUPACethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate
SMILESCCOC(=O)C1CC(C#N)(S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C19H17NO4S/c1-2-24-18(21)16-12-19(13-20,17-11-7-6-10-15(16)17)25(22,23)14-8-4-3-5-9-14/h3-11,16H,2,12H2,1H3
InChIKeySXLDLVQXNOXBSW-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.93
Rot. Bonds4

About ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate

ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate (PubChem CID 10291741) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate
PubChem CID10291741
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Nameethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate
SMILESCCOC(=O)C1CC(C#N)(S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C19H17NO4S/c1-2-24-18(21)16-12-19(13-20,17-11-7-6-10-15(16)17)25(22,23)14-8-4-3-5-9-14/h3-11,16H,2,12H2,1H3
InChIKeySXLDLVQXNOXBSW-UHFFFAOYSA-N
XLogP2.93
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
CID 58591888
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
ethyl (1S,2S,3S)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510791
ethyl (1S,2R,3R)-3-(2,4-dimethylphenyl)-2-ethyl-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylate
CID 134510792
ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
CID 139040245
ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate
CID 139040246
ethyl (2R)-4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
CID 101742477
ethyl (2S)-4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
CID 101742478
ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate
CID 15632455
Methyl 2-(benzenesulfonyl)-1,3-dihydroindene-2-carboxylate
CID 11726831
1-(Benzenesulfonyl)-3-cyano-2,3-dihydroindene-1-carboxylic acid
CID 21988829
Ethyl 4-(benzenesulfinyl)-2-cyano-2-phenylpent-4-enoate
CID 58159209

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate (CID 10291741) is ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate is CCOC(=O)C1CC(C#N)(S(=O)(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate?
The InChIKey is SXLDLVQXNOXBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-2-24-18(21)16-12-19(13-20,17-11-7-6-10-15(16)17)25(22,23)14-8-4-3-5-9-14/h3-11,16H,2,12H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate?
ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate is sourced from PubChem (CID 10291741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).