[(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate

C17H20BrF3O3S — CID 59390099

IUPAC[(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1CC[C@@H](C(C)C)C(OS(=O)(=O)C(F)(F)F)=C1c1ccccc1Br
InChIInChI=1S/C17H20BrF3O3S/c1-10(2)12-9-8-11(3)15(13-6-4-5-7-14(13)18)16(12)24-25(22,23)17(19,20)21/h4-7,10-12H,8-9H2,1-3H3/t11?,12-/m0/s1
InChIKeyNIHVWLHNOIKPDC-KIYNQFGBSA-N
MW441.31 g/mol
LogP5.73
Rot. Bonds4

About [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate

[(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 59390099) has the molecular formula C17H20BrF3O3S and a molecular weight of 441.31 g/mol. Its IUPAC name is [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID59390099
Molecular FormulaC17H20BrF3O3S
Molecular Weight441.31 g/mol
Exact Mass440.03
IUPAC Name[(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1CC[C@@H](C(C)C)C(OS(=O)(=O)C(F)(F)F)=C1c1ccccc1Br
InChIInChI=1S/C17H20BrF3O3S/c1-10(2)12-9-8-11(3)15(13-6-4-5-7-14(13)18)16(12)24-25(22,23)17(19,20)21/h4-7,10-12H,8-9H2,1-3H3/t11?,12-/m0/s1
InChIKeyNIHVWLHNOIKPDC-KIYNQFGBSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate (CID 59390099) is [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate is CC1CC[C@@H](C(C)C)C(OS(=O)(=O)C(F)(F)F)=C1c1ccccc1Br.
What is the InChIKey of [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is NIHVWLHNOIKPDC-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H20BrF3O3S/c1-10(2)12-9-8-11(3)15(13-6-4-5-7-14(13)18)16(12)24-25(22,23)17(19,20)21/h4-7,10-12H,8-9H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate?
[(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 441.31 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-(2-bromophenyl)-3-methyl-6-propan-2-ylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59390099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).