[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate

C16H23BrO2S — CID 11279828

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[S@](=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrO2S/c1-11(2)15-9-4-12(3)10-16(15)19-20(18)14-7-5-13(17)6-8-14/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15+,16-,20+/m1/s1
InChIKeyVSYNWPRUJIOSBR-MFHIXDMVSA-N
MW359.33 g/mol
LogP4.95
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate (PubChem CID 11279828) has the molecular formula C16H23BrO2S and a molecular weight of 359.33 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate
PubChem CID11279828
Molecular FormulaC16H23BrO2S
Molecular Weight359.33 g/mol
Exact Mass358.06
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[S@](=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrO2S/c1-11(2)15-9-4-12(3)10-16(15)19-20(18)14-7-5-13(17)6-8-14/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15+,16-,20+/m1/s1
InChIKeyVSYNWPRUJIOSBR-MFHIXDMVSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate (CID 11279828) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[S@](=O)c1ccc(Br)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate?
The InChIKey is VSYNWPRUJIOSBR-MFHIXDMVSA-N. The full InChI is InChI=1S/C16H23BrO2S/c1-11(2)15-9-4-12(3)10-16(15)19-20(18)14-7-5-13(17)6-8-14/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15+,16-,20+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate has a molecular weight of 359.33 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate is sourced from PubChem (CID 11279828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).