5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide

C19H19NO6S — CID 25257436

IUPAC5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO6S/c1-2-19(12-15-6-4-3-5-7-15)18(14-27(23,24)26-19)25-13-16-8-10-17(11-9-16)20(21)22/h3-11,14H,2,12-13H2,1H3
InChIKeyATZFIGDGYWOVQV-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.70
Rot. Bonds7

About 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide

5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide (PubChem CID 25257436) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide
PubChem CID25257436
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO6S/c1-2-19(12-15-6-4-3-5-7-15)18(14-27(23,24)26-19)25-13-16-8-10-17(11-9-16)20(21)22/h3-11,14H,2,12-13H2,1H3
InChIKeyATZFIGDGYWOVQV-UHFFFAOYSA-N
XLogP3.70
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-{4-nitro-3-[(phenylsulfonyl)methyl]phenyl}-1,3-dioxolane
CID 1476501
1-[2-Methoxy-2-(4-nitrophenyl)ethyl]sulfonyl-4-methylbenzene
CID 13873808
(E)-1-(cis-2-(4-nitrophenyl)-5-phenyl-dihydrofuran-3(2H)-ylidene)-ethyl trifluoromethanesulfonate
CID 11858516
2,5,5-Trimethyl-2-(p-nitrophenyl)-1,3-oxathiane
CID 21578785
1-Nitro-4-(1-phenylmethoxybut-3-enyl)benzene
CID 102287717
1-(4-Nitrophenyl)ethyl methanesulfonate
CID 11218799
1,2-Nitrophenyloctylether
CID 18979413
(1R,4R)-1,4-bis(4-nitrophenyl)butane-1,4-diyl dimethanesulfonate
CID 58032014
1,1'-Bis-(4-nitrophenyl)diethyl ether
CID 89370160
[(1S)-1-(4-nitrophenyl)ethyl] methanesulfonate
CID 134890158
6,6-dicyclohexyl-3-methoxy-3-(4-nitrophenyl)-2H-pyran
CID 76315221
(2S)-2beta-(4-Nitrophenyl)-3-[(E)-1-(trifluoromethylsulfonyloxy)ethylidene]-6beta-phenyltetrahydro-2H-pyran
CID 44192849

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide (CID 25257436) is 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide?
The InChIKey is ATZFIGDGYWOVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-2-19(12-15-6-4-3-5-7-15)18(14-27(23,24)26-19)25-13-16-8-10-17(11-9-16)20(21)22/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide?
5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide has a molecular weight of 389.43 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-ethyl-4-[(4-nitrophenyl)methoxy]oxathiole 2,2-dioxide is sourced from PubChem (CID 25257436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).