[2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate

C38H35NO6S4 — CID 167073893

IUPAC[2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(SOc2ccc(CS/C=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC(=O)N(C)Sc4ccc(C)cc4)c3)cc2)cc1
InChIInChI=1S/C38H35NO6S4/c1-27-5-16-33(17-6-27)47-39(4)38(40)43-37-25-30(13-22-36(37)45-49(41,42)35-20-9-29(3)10-21-35)23-24-46-26-31-11-14-32(15-12-31)44-48-34-18-7-28(2)8-19-34/h5-25H,26H2,1-4H3/b24-23+
InChIKeyJENQEBUIRXRIRZ-WCWDXBQESA-N
MW729.97 g/mol
LogP10.51
Rot. Bonds13

About [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate

[2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 167073893) has the molecular formula C38H35NO6S4 and a molecular weight of 729.97 g/mol. Its IUPAC name is [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate
PubChem CID167073893
Molecular FormulaC38H35NO6S4
Molecular Weight729.97 g/mol
Exact Mass729.13
IUPAC Name[2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(SOc2ccc(CS/C=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC(=O)N(C)Sc4ccc(C)cc4)c3)cc2)cc1
InChIInChI=1S/C38H35NO6S4/c1-27-5-16-33(17-6-27)47-39(4)38(40)43-37-25-30(13-22-36(37)45-49(41,42)35-20-9-29(3)10-21-35)23-24-46-26-31-11-14-32(15-12-31)44-48-34-18-7-28(2)8-19-34/h5-25H,26H2,1-4H3/b24-23+
InChIKeyJENQEBUIRXRIRZ-WCWDXBQESA-N
XLogP10.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.97
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate (CID 167073893) is [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(SOc2ccc(CS/C=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC(=O)N(C)Sc4ccc(C)cc4)c3)cc2)cc1.
What is the InChIKey of [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is JENQEBUIRXRIRZ-WCWDXBQESA-N. The full InChI is InChI=1S/C38H35NO6S4/c1-27-5-16-33(17-6-27)47-39(4)38(40)43-37-25-30(13-22-36(37)45-49(41,42)35-20-9-29(3)10-21-35)23-24-46-26-31-11-14-32(15-12-31)44-48-34-18-7-28(2)8-19-34/h5-25H,26H2,1-4H3/b24-23+.
What are the key properties of [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate?
[2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 729.97 g/mol, XLogP of 10.51, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 167073893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).