[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate

C21H19NO6S — CID 7229445

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCC(=O)c3ccc[nH]3)cc2)c1
InChIInChI=1S/C21H19NO6S/c1-14-5-6-15(2)20(12-14)29(25,26)28-17-9-7-16(8-10-17)21(24)27-13-19(23)18-4-3-11-22-18/h3-12,22H,13H2,1-2H3
InChIKeyIQBHZHUVZZRDBM-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.44
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 7229445) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID7229445
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCC(=O)c3ccc[nH]3)cc2)c1
InChIInChI=1S/C21H19NO6S/c1-14-5-6-15(2)20(12-14)29(25,26)28-17-9-7-16(8-10-17)21(24)27-13-19(23)18-4-3-11-22-18/h3-12,22H,13H2,1-2H3
InChIKeyIQBHZHUVZZRDBM-UHFFFAOYSA-N
XLogP3.44
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 7229444
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444625
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate
CID 3971198
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
CID 3959315
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889772
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 2126314
benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
CID 139016034

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 7229445) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCC(=O)c3ccc[nH]3)cc2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is IQBHZHUVZZRDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-14-5-6-15(2)20(12-14)29(25,26)28-17-9-7-16(8-10-17)21(24)27-13-19(23)18-4-3-11-22-18/h3-12,22H,13H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 413.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 7229445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).