methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate

C57H58O10S10-2 — CID 158222235

IUPACmethane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate
SMILESC.C.C.C.CSc1ccc(Sc2ccc(Sc3ccc(S(=O)(=O)c4ccc(C(C)(C)Sc5ccc(Sc6ccc(Sc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)c(S(=O)(=O)[O-])c4)cc3S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C53H44O10S10.4CH4/c1-35-5-25-45(26-6-35)70(54,55)46-27-23-42(24-28-46)67-39-13-11-38(12-14-39)66-41-19-21-44(22-20-41)69-53(2,3)49-31-29-47(33-51(49)72(58,59)60)71(56,57)48-30-32-50(52(34-48)73(61,62)63)68-43-17-15-40(16-18-43)65-37-9-7-36(64-4)8-10-37;;;;/h5-34H,1-4H3,(H,58,59,60)(H,61,62,63);4*1H4/p-2
InChIKeyGDJKXNOJASRACK-UHFFFAOYSA-L
MW1223.75 g/mol
LogP16.37
Rot. Bonds18

About methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate

methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate (PubChem CID 158222235) has the molecular formula C57H58O10S10-2 and a molecular weight of 1223.75 g/mol. Its IUPAC name is methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate.

Molecular Properties

Compound Namemethane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate
PubChem CID158222235
Molecular FormulaC57H58O10S10-2
Molecular Weight1223.75 g/mol
Exact Mass1222.12
IUPAC Namemethane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate
SMILESC.C.C.C.CSc1ccc(Sc2ccc(Sc3ccc(S(=O)(=O)c4ccc(C(C)(C)Sc5ccc(Sc6ccc(Sc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)c(S(=O)(=O)[O-])c4)cc3S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C53H44O10S10.4CH4/c1-35-5-25-45(26-6-35)70(54,55)46-27-23-42(24-28-46)67-39-13-11-38(12-14-39)66-41-19-21-44(22-20-41)69-53(2,3)49-31-29-47(33-51(49)72(58,59)60)71(56,57)48-30-32-50(52(34-48)73(61,62)63)68-43-17-15-40(16-18-43)65-37-9-7-36(64-4)8-10-37;;;;/h5-34H,1-4H3,(H,58,59,60)(H,61,62,63);4*1H4/p-2
InChIKeyGDJKXNOJASRACK-UHFFFAOYSA-L
XLogP16.37
TPSA182.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.75
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate?
The IUPAC name of methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate (CID 158222235) is methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate.
What is the SMILES notation for methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate?
The canonical SMILES for methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate is C.C.C.C.CSc1ccc(Sc2ccc(Sc3ccc(S(=O)(=O)c4ccc(C(C)(C)Sc5ccc(Sc6ccc(Sc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)c(S(=O)(=O)[O-])c4)cc3S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate?
The InChIKey is GDJKXNOJASRACK-UHFFFAOYSA-L. The full InChI is InChI=1S/C53H44O10S10.4CH4/c1-35-5-25-45(26-6-35)70(54,55)46-27-23-42(24-28-46)67-39-13-11-38(12-14-39)66-41-19-21-44(22-20-41)69-53(2,3)49-31-29-47(33-51(49)72(58,59)60)71(56,57)48-30-32-50(52(34-48)73(61,62)63)68-43-17-15-40(16-18-43)65-37-9-7-36(64-4)8-10-37;;;;/h5-34H,1-4H3,(H,58,59,60)(H,61,62,63);4*1H4/p-2.
What are the key properties of methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate?
methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate has a molecular weight of 1223.75 g/mol, XLogP of 16.37, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate is sourced from PubChem (CID 158222235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).