1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate

C28H26N2O7S — CID 158309299

IUPAC1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1CCc1ccccc1
InChIInChI=1S/C14H13NO5S.C14H13NO2/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17;16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h2-9H,10H2,1H3;1-9H,10-11H2
InChIKeyGNMBSNCZNQNAJV-UHFFFAOYSA-N
MW534.59 g/mol
LogP6.19
Rot. Bonds9

About 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate

1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate (PubChem CID 158309299) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
PubChem CID158309299
Molecular FormulaC28H26N2O7S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Name1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1CCc1ccccc1
InChIInChI=1S/C14H13NO5S.C14H13NO2/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17;16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h2-9H,10H2,1H3;1-9H,10-11H2
InChIKeyGNMBSNCZNQNAJV-UHFFFAOYSA-N
XLogP6.19
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenyl)methyl benzenesulfonate
CID 22556387
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
CID 174527331
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
CID 91262778

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate (CID 158309299) is 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1CCc1ccccc1.
What is the InChIKey of 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is GNMBSNCZNQNAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S.C14H13NO2/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17;16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h2-9H,10H2,1H3;1-9H,10-11H2.
What are the key properties of 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate?
1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 534.59 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158309299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).