methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate

C17H18O5S — CID 95565155

IUPACmethyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC(=O)C=C[C@@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H18O5S/c1-22-16(19)12-9-13-10-14(18)7-8-17(13,11-12)23(20,21)15-5-3-2-4-6-15/h2-8,12-13H,9-11H2,1H3/t12-,13+,17-/m1/s1
InChIKeyYMRXUBPFLQIFFM-IIYDPXPESA-N
MW334.39 g/mol
LogP1.93
Rot. Bonds3

About methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate

methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate (PubChem CID 95565155) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate
PubChem CID95565155
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namemethyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC(=O)C=C[C@@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H18O5S/c1-22-16(19)12-9-13-10-14(18)7-8-17(13,11-12)23(20,21)15-5-3-2-4-6-15/h2-8,12-13H,9-11H2,1H3/t12-,13+,17-/m1/s1
InChIKeyYMRXUBPFLQIFFM-IIYDPXPESA-N
XLogP1.93
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate (CID 95565155) is methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CC(=O)C=C[C@@]2(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate?
The InChIKey is YMRXUBPFLQIFFM-IIYDPXPESA-N. The full InChI is InChI=1S/C17H18O5S/c1-22-16(19)12-9-13-10-14(18)7-8-17(13,11-12)23(20,21)15-5-3-2-4-6-15/h2-8,12-13H,9-11H2,1H3/t12-,13+,17-/m1/s1.
What are the key properties of methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate?
methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 95565155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).