tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate

C21H25NO5S — CID 85217316

IUPACtert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-15-9-11-18(12-10-15)28(24,25)26-14-17-13-16-7-5-6-8-19(16)22(17)20(23)27-21(2,3)4/h5-12,17H,13-14H2,1-4H3
InChIKeyHVQXQXAFZNTWRY-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 85217316) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID85217316
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Nametert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-15-9-11-18(12-10-15)28(24,25)26-14-17-13-16-7-5-6-8-19(16)22(17)20(23)27-21(2,3)4/h5-12,17H,13-14H2,1-4H3
InChIKeyHVQXQXAFZNTWRY-UHFFFAOYSA-N
XLogP4.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate (CID 85217316) is tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is HVQXQXAFZNTWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15-9-11-18(12-10-15)28(24,25)26-14-17-13-16-7-5-6-8-19(16)22(17)20(23)27-21(2,3)4/h5-12,17H,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 85217316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).