[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate

C18H24O5S — CID 10689342

IUPAC[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate
SMILESCS(=O)(=O)OCC/C=C/C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C18H24O5S/c1-24(20,21)22-14-8-7-13-18(19)23-17-12-6-5-11-16(17)15-9-3-2-4-10-15/h2-4,7,9-10,13,16-17H,5-6,8,11-12,14H2,1H3/b13-7+/t16-,17+/m0/s1
InChIKeyIAWRUNWNSYZDAJ-RVDBLKIQSA-N
MW352.45 g/mol
LogP3.18
Rot. Bonds7

About [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate

[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate (PubChem CID 10689342) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate.

Molecular Properties

Compound Name[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate
PubChem CID10689342
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate
SMILESCS(=O)(=O)OCC/C=C/C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C18H24O5S/c1-24(20,21)22-14-8-7-13-18(19)23-17-12-6-5-11-16(17)15-9-3-2-4-10-15/h2-4,7,9-10,13,16-17H,5-6,8,11-12,14H2,1H3/b13-7+/t16-,17+/m0/s1
InChIKeyIAWRUNWNSYZDAJ-RVDBLKIQSA-N
XLogP3.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1R,2S)-2-phenylcyclopentyl] methanesulfonate
CID 121416459
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633
bis[(1R,2S)-2-phenylcyclohexyl] (Z)-2-phenylselanylbut-2-enedioate
CID 11028311
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912
[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 10406608

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate?
The IUPAC name of [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate (CID 10689342) is [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate.
What is the SMILES notation for [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate?
The canonical SMILES for [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate is CS(=O)(=O)OCC/C=C/C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate?
The InChIKey is IAWRUNWNSYZDAJ-RVDBLKIQSA-N. The full InChI is InChI=1S/C18H24O5S/c1-24(20,21)22-14-8-7-13-18(19)23-17-12-6-5-11-16(17)15-9-3-2-4-10-15/h2-4,7,9-10,13,16-17H,5-6,8,11-12,14H2,1H3/b13-7+/t16-,17+/m0/s1.
What are the key properties of [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate?
[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate has a molecular weight of 352.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate is sourced from PubChem (CID 10689342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).