(4-phenylphenyl) 4-nitrobenzenesulfonate

C18H13NO5S — CID 3092108

IUPAC(4-phenylphenyl) 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C18H13NO5S/c20-19(21)16-8-12-18(13-9-16)25(22,23)24-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13H
InChIKeyRNFGELPBDPVSQQ-UHFFFAOYSA-N
MW355.37 g/mol
LogP4.03
Rot. Bonds5

About (4-phenylphenyl) 4-nitrobenzenesulfonate

(4-phenylphenyl) 4-nitrobenzenesulfonate (PubChem CID 3092108) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is (4-phenylphenyl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-nitrobenzenesulfonate
PubChem CID3092108
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name(4-phenylphenyl) 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C18H13NO5S/c20-19(21)16-8-12-18(13-9-16)25(22,23)24-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13H
InChIKeyRNFGELPBDPVSQQ-UHFFFAOYSA-N
XLogP4.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-nitrobenzenesulfonate?
The IUPAC name of (4-phenylphenyl) 4-nitrobenzenesulfonate (CID 3092108) is (4-phenylphenyl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (4-phenylphenyl) 4-nitrobenzenesulfonate?
The canonical SMILES for (4-phenylphenyl) 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenylphenyl) 4-nitrobenzenesulfonate?
The InChIKey is RNFGELPBDPVSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-19(21)16-8-12-18(13-9-16)25(22,23)24-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13H.
What are the key properties of (4-phenylphenyl) 4-nitrobenzenesulfonate?
(4-phenylphenyl) 4-nitrobenzenesulfonate has a molecular weight of 355.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 3092108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).