[(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate

C24H33O5PS — CID 101372614

IUPAC[(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate
SMILESCC(C)OP(=O)(OC(C)C)c1ccccc1S(=O)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C24H33O5PS/c1-18(2)27-30(25,28-19(3)4)23-16-10-11-17-24(23)31(26)29-22-15-9-8-14-21(22)20-12-6-5-7-13-20/h5-7,10-13,16-19,21-22H,8-9,14-15H2,1-4H3/t21-,22+,31?/m0/s1
InChIKeyJTHSALHNRGHJDK-PYYJZALNSA-N
MW464.56 g/mol
LogP6.12
Rot. Bonds9

About [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate

[(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate (PubChem CID 101372614) has the molecular formula C24H33O5PS and a molecular weight of 464.56 g/mol. Its IUPAC name is [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate.

Molecular Properties

Compound Name[(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate
PubChem CID101372614
Molecular FormulaC24H33O5PS
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name[(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate
SMILESCC(C)OP(=O)(OC(C)C)c1ccccc1S(=O)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C24H33O5PS/c1-18(2)27-30(25,28-19(3)4)23-16-10-11-17-24(23)31(26)29-22-15-9-8-14-21(22)20-12-6-5-7-13-20/h5-7,10-13,16-19,21-22H,8-9,14-15H2,1-4H3/t21-,22+,31?/m0/s1
InChIKeyJTHSALHNRGHJDK-PYYJZALNSA-N
XLogP6.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
(2-phenylcyclohexyl) formate
CID 87286934
(2-methylsulfinylphenyl)-propan-2-yloxyphosphinic acid
CID 102433297
[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate
CID 125124690
[(1R,2S)-2-phenylcyclopentyl] methanesulfonate
CID 121416459
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]propanoate
CID 102068637
[(1R,2S)-2-phenylcyclohexyl]oxyphosphinite
CID 102484366
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
decyl-oxo-[(1R,2S)-2-phenylcyclohexyl]oxyphosphanium
CID 177438388

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate?
The IUPAC name of [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate (CID 101372614) is [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate.
What is the SMILES notation for [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate?
The canonical SMILES for [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate is CC(C)OP(=O)(OC(C)C)c1ccccc1S(=O)O[C@@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate?
The InChIKey is JTHSALHNRGHJDK-PYYJZALNSA-N. The full InChI is InChI=1S/C24H33O5PS/c1-18(2)27-30(25,28-19(3)4)23-16-10-11-17-24(23)31(26)29-22-15-9-8-14-21(22)20-12-6-5-7-13-20/h5-7,10-13,16-19,21-22H,8-9,14-15H2,1-4H3/t21-,22+,31?/m0/s1.
What are the key properties of [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate?
[(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate has a molecular weight of 464.56 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-phenylcyclohexyl] 2-di(propan-2-yloxy)phosphorylbenzenesulfinate is sourced from PubChem (CID 101372614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).