[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate

C16H19NO4S — CID 88759767

IUPAC[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccccc1)C(=O)Cc1ccc[nH]1
InChIInChI=1S/C16H19NO4S/c1-16(2,15(18)11-13-7-6-10-17-13)12-21-22(19,20)14-8-4-3-5-9-14/h3-10,17H,11-12H2,1-2H3
InChIKeyMZFOMXJKYJOXLW-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.56
Rot. Bonds7

About [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate

[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate (PubChem CID 88759767) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate
PubChem CID88759767
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccccc1)C(=O)Cc1ccc[nH]1
InChIInChI=1S/C16H19NO4S/c1-16(2,15(18)11-13-7-6-10-17-13)12-21-22(19,20)14-8-4-3-5-9-14/h3-10,17H,11-12H2,1-2H3
InChIKeyMZFOMXJKYJOXLW-UHFFFAOYSA-N
XLogP2.56
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] propanoate
CID 70561506
[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
CID 166174406
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
CID 155012618
[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium
CID 73325679
benzyl 2-(1H-pyrrol-2-yl)acetate
CID 175566769
methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
CID 110803431
N-(2-methylcyclopropyl)-2-(1H-pyrrol-2-yl)acetamide
CID 130727409
[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
CID 89088812
4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
CID 87962131

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate?
The IUPAC name of [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate (CID 88759767) is [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate.
What is the SMILES notation for [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate?
The canonical SMILES for [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate is CC(C)(COS(=O)(=O)c1ccccc1)C(=O)Cc1ccc[nH]1.
What is the InChIKey of [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate?
The InChIKey is MZFOMXJKYJOXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-16(2,15(18)11-13-7-6-10-17-13)12-21-22(19,20)14-8-4-3-5-9-14/h3-10,17H,11-12H2,1-2H3.
What are the key properties of [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate?
[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate has a molecular weight of 321.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate is sourced from PubChem (CID 88759767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).