[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate

C21H29BrO3S — CID 11166598

IUPAC[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)cc1
InChIInChI=1S/C21H29BrO3S/c1-15-6-8-18(9-7-15)26(23,24)25-14-16(2)19-10-11-20-17(13-22)5-4-12-21(19,20)3/h6-9,13,16,19-20H,4-5,10-12,14H2,1-3H3/b17-13+/t16-,19-,20+,21-/m1/s1
InChIKeyAZALKEGVNDVWOI-LGGVZGNTSA-N
MW441.43 g/mol
LogP5.83
Rot. Bonds5

About [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 11166598) has the molecular formula C21H29BrO3S and a molecular weight of 441.43 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
PubChem CID11166598
Molecular FormulaC21H29BrO3S
Molecular Weight441.43 g/mol
Exact Mass440.10
IUPAC Name[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)cc1
InChIInChI=1S/C21H29BrO3S/c1-15-6-8-18(9-7-15)26(23,24)25-14-16(2)19-10-11-20-17(13-22)5-4-12-21(19,20)3/h6-9,13,16,19-20H,4-5,10-12,14H2,1-3H3/b17-13+/t16-,19-,20+,21-/m1/s1
InChIKeyAZALKEGVNDVWOI-LGGVZGNTSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate (CID 11166598) is [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)cc1.
What is the InChIKey of [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is AZALKEGVNDVWOI-LGGVZGNTSA-N. The full InChI is InChI=1S/C21H29BrO3S/c1-15-6-8-18(9-7-15)26(23,24)25-14-16(2)19-10-11-20-17(13-22)5-4-12-21(19,20)3/h6-9,13,16,19-20H,4-5,10-12,14H2,1-3H3/b17-13+/t16-,19-,20+,21-/m1/s1.
What are the key properties of [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 441.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11166598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).