[5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate

C18H20O4S4 — CID 144629943

IUPAC[5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(SOC2CSSCC2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O4S4/c1-13-3-7-15(8-4-13)25-21-17-11-23-24-12-18(17)22-26(19,20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyMNSXCSWFHFBPMU-UHFFFAOYSA-N
MW428.62 g/mol
LogP4.86
Rot. Bonds6

About [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate

[5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate (PubChem CID 144629943) has the molecular formula C18H20O4S4 and a molecular weight of 428.62 g/mol. Its IUPAC name is [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate
PubChem CID144629943
Molecular FormulaC18H20O4S4
Molecular Weight428.62 g/mol
Exact Mass428.02
IUPAC Name[5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(SOC2CSSCC2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O4S4/c1-13-3-7-15(8-4-13)25-21-17-11-23-24-12-18(17)22-26(19,20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyMNSXCSWFHFBPMU-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
CID 72790248
[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate
CID 12702303
[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
CID 118540354
[(3S,3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 87179116

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate (CID 144629943) is [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate is Cc1ccc(SOC2CSSCC2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate?
The InChIKey is MNSXCSWFHFBPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S4/c1-13-3-7-15(8-4-13)25-21-17-11-23-24-12-18(17)22-26(19,20)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate?
[5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate has a molecular weight of 428.62 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)sulfanyloxydithian-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 144629943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).