4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane

C50H45F10IO9S3-2 — CID 157237234

IUPAC4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane
SMILESCOC(=O)C1(c2ccc(S(F)(F)(F)(F)F)cc2)Cc2ccccc2C1=O.COC(=O)C1Cc2ccccc2C1=O.Cc1cc(C)c([I-]c2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H13F5O3S.C15H15F5IS.C11H10O3.C7H8O3S/c1-25-16(24)17(10-11-4-2-3-5-14(11)15(17)23)12-6-8-13(9-7-12)26(18,19,20,21)22;1-10-8-11(2)15(12(3)9-10)21-13-4-6-14(7-5-13)22(16,17,18,19)20;1-14-11(13)9-6-7-4-2-3-5-8(7)10(9)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,10H2,1H3;4-9H,1-3H3;2-5,9H,6H2,1H3;2-5H,1H3,(H,8,9,10)/q;-1;;/p-1
InChIKeyGMWPOAHWWPGMML-UHFFFAOYSA-M
MW1202.99 g/mol
LogP10.71
Rot. Bonds8

About 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane

4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane (PubChem CID 157237234) has the molecular formula C50H45F10IO9S3-2 and a molecular weight of 1202.99 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane.

Molecular Properties

Compound Name4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane
PubChem CID157237234
Molecular FormulaC50H45F10IO9S3-2
Molecular Weight1202.99 g/mol
Exact Mass1202.11
IUPAC Name4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane
SMILESCOC(=O)C1(c2ccc(S(F)(F)(F)(F)F)cc2)Cc2ccccc2C1=O.COC(=O)C1Cc2ccccc2C1=O.Cc1cc(C)c([I-]c2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H13F5O3S.C15H15F5IS.C11H10O3.C7H8O3S/c1-25-16(24)17(10-11-4-2-3-5-14(11)15(17)23)12-6-8-13(9-7-12)26(18,19,20,21)22;1-10-8-11(2)15(12(3)9-10)21-13-4-6-14(7-5-13)22(16,17,18,19)20;1-14-11(13)9-6-7-4-2-3-5-8(7)10(9)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,10H2,1H3;4-9H,1-3H3;2-5,9H,6H2,1H3;2-5H,1H3,(H,8,9,10)/q;-1;;/p-1
InChIKeyGMWPOAHWWPGMML-UHFFFAOYSA-M
XLogP10.71
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.99
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane 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 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane?
The IUPAC name of 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane (CID 157237234) is 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane.
What is the SMILES notation for 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane?
The canonical SMILES for 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane is COC(=O)C1(c2ccc(S(F)(F)(F)(F)F)cc2)Cc2ccccc2C1=O.COC(=O)C1Cc2ccccc2C1=O.Cc1cc(C)c([I-]c2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane?
The InChIKey is GMWPOAHWWPGMML-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13F5O3S.C15H15F5IS.C11H10O3.C7H8O3S/c1-25-16(24)17(10-11-4-2-3-5-14(11)15(17)23)12-6-8-13(9-7-12)26(18,19,20,21)22;1-10-8-11(2)15(12(3)9-10)21-13-4-6-14(7-5-13)22(16,17,18,19)20;1-14-11(13)9-6-7-4-2-3-5-8(7)10(9)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,10H2,1H3;4-9H,1-3H3;2-5,9H,6H2,1H3;2-5H,1H3,(H,8,9,10)/q;-1;;/p-1.
What are the key properties of 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane?
4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane has a molecular weight of 1202.99 g/mol, XLogP of 10.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;methyl 3-oxo-1,2-dihydroindene-2-carboxylate;methyl 3-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-indene-2-carboxylate;pentafluoro-[4-(2,4,6-trimethylphenyl)iodanuidylphenyl]-λ6-sulfane is sourced from PubChem (CID 157237234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).