[2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate

C34H30O6S2 — CID 87921488

IUPAC[2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C(CCC3=Cc4ccccc4C3OS(=O)(=O)c3ccc(C)cc3)=Cc3ccccc32)cc1
InChIInChI=1S/C34H30O6S2/c1-23-11-17-29(18-12-23)41(35,36)39-33-27(21-25-7-3-5-9-31(25)33)15-16-28-22-26-8-4-6-10-32(26)34(28)40-42(37,38)30-19-13-24(2)14-20-30/h3-14,17-22,33-34H,15-16H2,1-2H3
InChIKeyCZDFLNRVRUJMEI-UHFFFAOYSA-N
MW598.74 g/mol
LogP7.47
Rot. Bonds9

About [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate

[2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate (PubChem CID 87921488) has the molecular formula C34H30O6S2 and a molecular weight of 598.74 g/mol. Its IUPAC name is [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate
PubChem CID87921488
Molecular FormulaC34H30O6S2
Molecular Weight598.74 g/mol
Exact Mass598.15
IUPAC Name[2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C(CCC3=Cc4ccccc4C3OS(=O)(=O)c3ccc(C)cc3)=Cc3ccccc32)cc1
InChIInChI=1S/C34H30O6S2/c1-23-11-17-29(18-12-23)41(35,36)39-33-27(21-25-7-3-5-9-31(25)33)15-16-28-22-26-8-4-6-10-32(26)34(28)40-42(37,38)30-19-13-24(2)14-20-30/h3-14,17-22,33-34H,15-16H2,1-2H3
InChIKeyCZDFLNRVRUJMEI-UHFFFAOYSA-N
XLogP7.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(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
15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate
CID 5239141
9H-fluoren-9-yl 4-aminobenzenesulfonate
CID 174658078
(1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate
CID 174991999
CID 172832432
CID 172832432
4-methyl-N-[(1R)-2-methyl-1H-inden-1-yl]benzenesulfonamide
CID 135033857
(4-methylphenyl)sulfonyl sulfate
CID 23103740
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 155632693
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996

Frequently Asked Questions

What is the IUPAC name of [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate (CID 87921488) is [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C(CCC3=Cc4ccccc4C3OS(=O)(=O)c3ccc(C)cc3)=Cc3ccccc32)cc1.
What is the InChIKey of [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate?
The InChIKey is CZDFLNRVRUJMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6S2/c1-23-11-17-29(18-12-23)41(35,36)39-33-27(21-25-7-3-5-9-31(25)33)15-16-28-22-26-8-4-6-10-32(26)34(28)40-42(37,38)30-19-13-24(2)14-20-30/h3-14,17-22,33-34H,15-16H2,1-2H3.
What are the key properties of [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate?
[2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate has a molecular weight of 598.74 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87921488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).