[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate

C24H25O4PS — CID 59622404

IUPAC[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCP2(=O)[C@H](c3ccccc3)CC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H25O4PS/c1-19-12-14-22(15-13-19)30(26,27)28-18-29(25)23(20-8-4-2-5-9-20)16-17-24(29)21-10-6-3-7-11-21/h2-15,23-24H,16-18H2,1H3/t23-,24-/m0/s1
InChIKeyBCOLELRBUUJRCE-ZEQRLZLVSA-N
MW440.50 g/mol
LogP6.30
Rot. Bonds6

About [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate

[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59622404) has the molecular formula C24H25O4PS and a molecular weight of 440.50 g/mol. Its IUPAC name is [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID59622404
Molecular FormulaC24H25O4PS
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCP2(=O)[C@H](c3ccccc3)CC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H25O4PS/c1-19-12-14-22(15-13-19)30(26,27)28-18-29(25)23(20-8-4-2-5-9-20)16-17-24(29)21-10-6-3-7-11-21/h2-15,23-24H,16-18H2,1H3/t23-,24-/m0/s1
InChIKeyBCOLELRBUUJRCE-ZEQRLZLVSA-N
XLogP6.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
CID 172832432
CID 172832432
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
CID 23247673
[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 15634536
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
2-diphenylphosphanylethyl 4-methylbenzenesulfonate
CID 174426962

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate (CID 59622404) is [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCP2(=O)[C@H](c3ccccc3)CC[C@H]2c2ccccc2)cc1.
What is the InChIKey of [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BCOLELRBUUJRCE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H25O4PS/c1-19-12-14-22(15-13-19)30(26,27)28-18-29(25)23(20-8-4-2-5-9-20)16-17-24(29)21-10-6-3-7-11-21/h2-15,23-24H,16-18H2,1H3/t23-,24-/m0/s1.
What are the key properties of [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate?
[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 440.50 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59622404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).