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

C16H22O4S — CID 66337757

IUPACtert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H22O4S/c1-11(15(17)20-16(2,3)4)21(18,19)14-9-8-12-6-5-7-13(12)10-14/h8-11H,5-7H2,1-4H3
InChIKeyXMZAUTIXOVFLPU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.68
Rot. Bonds3

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

tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate (PubChem CID 66337757) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
PubChem CID66337757
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Nametert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H22O4S/c1-11(15(17)20-16(2,3)4)21(18,19)14-9-8-12-6-5-7-13(12)10-14/h8-11H,5-7H2,1-4H3
InChIKeyXMZAUTIXOVFLPU-UHFFFAOYSA-N
XLogP2.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate?
The IUPAC name of tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate (CID 66337757) is tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate.
What is the SMILES notation for tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate?
The canonical SMILES for tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate is CC(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate?
The InChIKey is XMZAUTIXOVFLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11(15(17)20-16(2,3)4)21(18,19)14-9-8-12-6-5-7-13(12)10-14/h8-11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate?
tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate has a molecular weight of 310.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate is sourced from PubChem (CID 66337757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).