methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate

C13H16O4S — CID 43330679

IUPACmethyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H16O4S/c1-17-13(14)7-8-18(15,16)12-6-5-10-3-2-4-11(10)9-12/h5-6,9H,2-4,7-8H2,1H3
InChIKeyRLKUCGDZDWHROU-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.51
Rot. Bonds4

About methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate

methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate (PubChem CID 43330679) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
PubChem CID43330679
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H16O4S/c1-17-13(14)7-8-18(15,16)12-6-5-10-3-2-4-11(10)9-12/h5-6,9H,2-4,7-8H2,1H3
InChIKeyRLKUCGDZDWHROU-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one
CID 64641999
3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid
CID 119233149
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[2-(methylamino)propyl]propanamide
CID 120826990
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 120507153
methyl 2-[2,3-dihydro-1H-inden-5-ylsulfonyl(ethyl)amino]acetate
CID 61384140
N-(3-aminopropyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 119406690
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
(2S)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]hexanoic acid
CID 120614683
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N'-(4-fluorophenyl)propanehydrazide
CID 71938729
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589701

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate (CID 43330679) is methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate?
The InChIKey is RLKUCGDZDWHROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-17-13(14)7-8-18(15,16)12-6-5-10-3-2-4-11(10)9-12/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate?
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate has a molecular weight of 268.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate is sourced from PubChem (CID 43330679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).