[(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate

C17H24FNO6S2 — CID 11991363

IUPAC[(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(Cc1ccc(F)cc1)C[C@H](CCC#N)OS(C)(=O)=O
InChIInChI=1S/C17H24FNO6S2/c1-26(20,21)24-11-9-15(12-14-5-7-16(18)8-6-14)13-17(4-3-10-19)25-27(2,22)23/h5-8,15,17H,3-4,9,11-13H2,1-2H3/t15?,17-/m0/s1
InChIKeyOPXBIHGQMQBSCD-LWKPJOBUSA-N
MW421.51 g/mol
LogP2.39
Rot. Bonds12

About [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate

[(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate (PubChem CID 11991363) has the molecular formula C17H24FNO6S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate
PubChem CID11991363
Molecular FormulaC17H24FNO6S2
Molecular Weight421.51 g/mol
Exact Mass421.10
IUPAC Name[(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(Cc1ccc(F)cc1)C[C@H](CCC#N)OS(C)(=O)=O
InChIInChI=1S/C17H24FNO6S2/c1-26(20,21)24-11-9-15(12-14-5-7-16(18)8-6-14)13-17(4-3-10-19)25-27(2,22)23/h5-8,15,17H,3-4,9,11-13H2,1-2H3/t15?,17-/m0/s1
InChIKeyOPXBIHGQMQBSCD-LWKPJOBUSA-N
XLogP2.39
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate?
The IUPAC name of [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate (CID 11991363) is [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate.
What is the SMILES notation for [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate?
The canonical SMILES for [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate is CS(=O)(=O)OCCC(Cc1ccc(F)cc1)C[C@H](CCC#N)OS(C)(=O)=O.
What is the InChIKey of [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate?
The InChIKey is OPXBIHGQMQBSCD-LWKPJOBUSA-N. The full InChI is InChI=1S/C17H24FNO6S2/c1-26(20,21)24-11-9-15(12-14-5-7-16(18)8-6-14)13-17(4-3-10-19)25-27(2,22)23/h5-8,15,17H,3-4,9,11-13H2,1-2H3/t15?,17-/m0/s1.
What are the key properties of [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate?
[(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate has a molecular weight of 421.51 g/mol, XLogP of 2.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-7-cyano-3-[(4-fluorophenyl)methyl]-5-methylsulfonyloxyheptyl] methanesulfonate is sourced from PubChem (CID 11991363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).