(4-nitrophenyl)methyl 4-ethenylbenzenesulfonate

C15H13NO5S — CID 22886383

IUPAC(4-nitrophenyl)methyl 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5S/c1-2-12-5-9-15(10-6-12)22(19,20)21-11-13-3-7-14(8-4-13)16(17)18/h2-10H,1,11H2
InChIKeyXNTSYWQGWFRUCQ-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.14
Rot. Bonds6

About (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate

(4-nitrophenyl)methyl 4-ethenylbenzenesulfonate (PubChem CID 22886383) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-ethenylbenzenesulfonate
PubChem CID22886383
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name(4-nitrophenyl)methyl 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5S/c1-2-12-5-9-15(10-6-12)22(19,20)21-11-13-3-7-14(8-4-13)16(17)18/h2-10H,1,11H2
InChIKeyXNTSYWQGWFRUCQ-UHFFFAOYSA-N
XLogP3.14
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

p-Toluenesulfonic acid, m-nitrophenyl ester
CID 94890
Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
CID 20519
Benzenesulfonic acid, 4-methyl-, 4-nitrophenyl ester
CID 94970
2-(2-Nitrophenyl)ethyl p-toluenesulfonate
CID 562663
Toluene-4-sulfonic acid 1-methyl-2-(4-nitro-phenyl)-propyl ester
CID 5063291
N-[(4-nitrophenyl)methoxy]-1-phenylmethanesulfonamide
CID 177643117
1-[2-Methoxy-2-(4-nitrophenyl)ethyl]sulfonyl-4-methylbenzene
CID 13873808
[2,2-Difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate
CID 135004075
(4-Nitrophenyl)methyl trifluoromethanesulfonate
CID 14112283
2-Nitrobenzyl tosylate
CID 561663
Oxaziridine, 3-(4-nitrophenyl)-2-(phenylsulfonyl)-
CID 10979685
2-(4-Methylbenzene-1-sulfonyl)-3-(4-nitrophenyl)oxaziridine
CID 12598047

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate?
The IUPAC name of (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate (CID 22886383) is (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate?
The canonical SMILES for (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate is C=Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate?
The InChIKey is XNTSYWQGWFRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-2-12-5-9-15(10-6-12)22(19,20)21-11-13-3-7-14(8-4-13)16(17)18/h2-10H,1,11H2.
What are the key properties of (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate?
(4-nitrophenyl)methyl 4-ethenylbenzenesulfonate has a molecular weight of 319.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-ethenylbenzenesulfonate is sourced from PubChem (CID 22886383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).