[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate

C25H26O4S — CID 134916583

IUPAC[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate
SMILESC[C@@H](C(=O)O[C@H]1CCCC[C@@H]1S(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C25H26O4S/c1-18(19-9-3-2-4-10-19)25(26)29-23-13-7-8-14-24(23)30(27,28)22-16-15-20-11-5-6-12-21(20)17-22/h2-6,9-12,15-18,23-24H,7-8,13-14H2,1H3/t18-,23+,24+/m1/s1
InChIKeyHGNWDPMXMYUZDZ-DKLXNKCPSA-N
MW422.55 g/mol
LogP5.27
Rot. Bonds5

About [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate

[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate (PubChem CID 134916583) has the molecular formula C25H26O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate
PubChem CID134916583
Molecular FormulaC25H26O4S
Molecular Weight422.55 g/mol
Exact Mass422.16
IUPAC Name[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate
SMILESC[C@@H](C(=O)O[C@H]1CCCC[C@@H]1S(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C25H26O4S/c1-18(19-9-3-2-4-10-19)25(26)29-23-13-7-8-14-24(23)30(27,28)22-16-15-20-11-5-6-12-21(20)17-22/h2-6,9-12,15-18,23-24H,7-8,13-14H2,1H3/t18-,23+,24+/m1/s1
InChIKeyHGNWDPMXMYUZDZ-DKLXNKCPSA-N
XLogP5.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate?
The IUPAC name of [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate (CID 134916583) is [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate.
What is the SMILES notation for [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate?
The canonical SMILES for [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate is C[C@@H](C(=O)O[C@H]1CCCC[C@@H]1S(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate?
The InChIKey is HGNWDPMXMYUZDZ-DKLXNKCPSA-N. The full InChI is InChI=1S/C25H26O4S/c1-18(19-9-3-2-4-10-19)25(26)29-23-13-7-8-14-24(23)30(27,28)22-16-15-20-11-5-6-12-21(20)17-22/h2-6,9-12,15-18,23-24H,7-8,13-14H2,1H3/t18-,23+,24+/m1/s1.
What are the key properties of [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate?
[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate has a molecular weight of 422.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate is sourced from PubChem (CID 134916583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).