(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate

C20H17NO5S — CID 175521219

IUPAC(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc(CCc3ccccc3)cc2)c1
InChIInChI=1S/C20H17NO5S/c22-21(23)18-7-4-8-19(15-18)26-27(24,25)20-13-11-17(12-14-20)10-9-16-5-2-1-3-6-16/h1-8,11-15H,9-10H2
InChIKeyBDNGENDZXPNINU-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.15
Rot. Bonds7

About (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate

(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate (PubChem CID 175521219) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
PubChem CID175521219
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc(CCc3ccccc3)cc2)c1
InChIInChI=1S/C20H17NO5S/c22-21(23)18-7-4-8-19(15-18)26-27(24,25)20-13-11-17(12-14-20)10-9-16-5-2-1-3-6-16/h1-8,11-15H,9-10H2
InChIKeyBDNGENDZXPNINU-UHFFFAOYSA-N
XLogP4.15
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.15
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

(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
CID 162317820
CID 162317820
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate?
The IUPAC name of (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate (CID 175521219) is (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate is O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc(CCc3ccccc3)cc2)c1.
What is the InChIKey of (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate?
The InChIKey is BDNGENDZXPNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c22-21(23)18-7-4-8-19(15-18)26-27(24,25)20-13-11-17(12-14-20)10-9-16-5-2-1-3-6-16/h1-8,11-15H,9-10H2.
What are the key properties of (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate?
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate has a molecular weight of 383.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate is sourced from PubChem (CID 175521219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).