3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate

C16H25O4PS — CID 603389

IUPAC3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCP(=O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H25O4PS/c1-22(18,19)20-13-8-14-21(17,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2,4-5,9-10,16H,3,6-8,11-14H2,1H3
InChIKeyMADUCFGJVDHJBN-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.37
Rot. Bonds7

About 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate

3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate (PubChem CID 603389) has the molecular formula C16H25O4PS and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate
PubChem CID603389
Molecular FormulaC16H25O4PS
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCP(=O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H25O4PS/c1-22(18,19)20-13-8-14-21(17,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2,4-5,9-10,16H,3,6-8,11-14H2,1H3
InChIKeyMADUCFGJVDHJBN-UHFFFAOYSA-N
XLogP3.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[butyl(cyclohexyl)phosphoryl]benzene
CID 66796119
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
1-[4-[benzyl(cyclohexyl)phosphoryl]phenyl]ethanone
CID 102488052
[cyclohexyl(phenyl)phosphoryl]oxybenzene
CID 174639588
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579
[cyclopropyl(methyl)phosphoryl]benzene
CID 601643
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
cyclohexanamine;dodecyl benzenesulfonate
CID 157303151
3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate
CID 102166048
[(1R,2S)-2-phenylcyclohexyl] (E)-5-methylsulfonyloxypent-2-enoate
CID 10689342
3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate
CID 11806545

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate?
The IUPAC name of 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate (CID 603389) is 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate.
What is the SMILES notation for 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate?
The canonical SMILES for 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate is CS(=O)(=O)OCCCP(=O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate?
The InChIKey is MADUCFGJVDHJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O4PS/c1-22(18,19)20-13-8-14-21(17,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2,4-5,9-10,16H,3,6-8,11-14H2,1H3.
What are the key properties of 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate?
3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate has a molecular weight of 344.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(phenyl)phosphoryl]propyl methanesulfonate is sourced from PubChem (CID 603389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).