[(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate

C24H31O3PS — CID 89352790

IUPAC[(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
SMILESC=P(C[C@@H]1[C@@H](OS(C)(=O)=O)C[C@H]2C[C@@H]1C2(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31O3PS/c1-24(2)18-15-22(24)21(23(16-18)27-29(4,25)26)17-28(3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-23H,3,15-17H2,1-2,4H3/t18-,21+,22+,23+/m1/s1
InChIKeyVRLVZCXIICXBOR-PVSGBFIBSA-N
MW430.55 g/mol
LogP4.11
Rot. Bonds6

About [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate

[(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate (PubChem CID 89352790) has the molecular formula C24H31O3PS and a molecular weight of 430.55 g/mol. Its IUPAC name is [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
PubChem CID89352790
Molecular FormulaC24H31O3PS
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name[(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
SMILESC=P(C[C@@H]1[C@@H](OS(C)(=O)=O)C[C@H]2C[C@@H]1C2(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31O3PS/c1-24(2)18-15-22(24)21(23(16-18)27-29(4,25)26)17-28(3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-23H,3,15-17H2,1-2,4H3/t18-,21+,22+,23+/m1/s1
InChIKeyVRLVZCXIICXBOR-PVSGBFIBSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate?
The IUPAC name of [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate (CID 89352790) is [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate.
What is the SMILES notation for [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate?
The canonical SMILES for [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate is C=P(C[C@@H]1[C@@H](OS(C)(=O)=O)C[C@H]2C[C@@H]1C2(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate?
The InChIKey is VRLVZCXIICXBOR-PVSGBFIBSA-N. The full InChI is InChI=1S/C24H31O3PS/c1-24(2)18-15-22(24)21(23(16-18)27-29(4,25)26)17-28(3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-23H,3,15-17H2,1-2,4H3/t18-,21+,22+,23+/m1/s1.
What are the key properties of [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate?
[(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate has a molecular weight of 430.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate is sourced from PubChem (CID 89352790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).