[(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate

C22H24NO7PS4 — CID 122414667

IUPAC[(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCP(=O)(COS(=O)(=O)c2ccc(C)cc2)CSSc2ccccn2)cc1
InChIInChI=1S/C22H24NO7PS4/c1-18-6-10-20(11-7-18)34(25,26)29-15-31(24,17-32-33-22-5-3-4-14-23-22)16-30-35(27,28)21-12-8-19(2)9-13-21/h3-14H,15-17H2,1-2H3
InChIKeyAXVQGBPYYNCQSM-UHFFFAOYSA-N
MW573.68 g/mol
LogP5.49
Rot. Bonds12

About [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate

[(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate (PubChem CID 122414667) has the molecular formula C22H24NO7PS4 and a molecular weight of 573.68 g/mol. Its IUPAC name is [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate
PubChem CID122414667
Molecular FormulaC22H24NO7PS4
Molecular Weight573.68 g/mol
Exact Mass573.02
IUPAC Name[(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCP(=O)(COS(=O)(=O)c2ccc(C)cc2)CSSc2ccccn2)cc1
InChIInChI=1S/C22H24NO7PS4/c1-18-6-10-20(11-7-18)34(25,26)29-15-31(24,17-32-33-22-5-3-4-14-23-22)16-30-35(27,28)21-12-8-19(2)9-13-21/h3-14H,15-17H2,1-2H3
InChIKeyAXVQGBPYYNCQSM-UHFFFAOYSA-N
XLogP5.49
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

diethylphosphorylmethyl 4-methylbenzenesulfonate
CID 156816853
8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
CID 22675427
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]pyridine
CID 39529079
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
4-methyl-N-oxido-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide
CID 88740013
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161
(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate
CID 87551822
1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxyethyl)disulfanyl]ethanol;[1,1-dideuterio-2-[[2,2-dideuterio-2-(4-methylphenyl)sulfonyloxyethyl]disulfanyl]ethyl] 4-methylbenzenesulfonate
CID 165092536
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[(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

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate (CID 122414667) is [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCP(=O)(COS(=O)(=O)c2ccc(C)cc2)CSSc2ccccn2)cc1.
What is the InChIKey of [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate?
The InChIKey is AXVQGBPYYNCQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO7PS4/c1-18-6-10-20(11-7-18)34(25,26)29-15-31(24,17-32-33-22-5-3-4-14-23-22)16-30-35(27,28)21-12-8-19(2)9-13-21/h3-14H,15-17H2,1-2H3.
What are the key properties of [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate?
[(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate has a molecular weight of 573.68 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)sulfonyloxymethyl-[(pyridin-2-yldisulfanyl)methyl]phosphoryl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 122414667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).