1-nitro-4-phenylbenzene;sulfurochloridic acid

C12H10ClNO5S — CID 23180093

IUPAC1-nitro-4-phenylbenzene;sulfurochloridic acid
SMILESO=S(=O)(O)Cl.O=[N+]([O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9NO2.ClHO3S/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-5(2,3)4/h1-9H;(H,2,3,4)
InChIKeyOAEWLWODRPNHSN-UHFFFAOYSA-N
MW315.73 g/mol
LogP3.29
Rot. Bonds2

About 1-nitro-4-phenylbenzene;sulfurochloridic acid

1-nitro-4-phenylbenzene;sulfurochloridic acid (PubChem CID 23180093) has the molecular formula C12H10ClNO5S and a molecular weight of 315.73 g/mol. Its IUPAC name is 1-nitro-4-phenylbenzene;sulfurochloridic acid.

Molecular Properties

Compound Name1-nitro-4-phenylbenzene;sulfurochloridic acid
PubChem CID23180093
Molecular FormulaC12H10ClNO5S
Molecular Weight315.73 g/mol
Exact Mass315.00
IUPAC Name1-nitro-4-phenylbenzene;sulfurochloridic acid
SMILESO=S(=O)(O)Cl.O=[N+]([O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9NO2.ClHO3S/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-5(2,3)4/h1-9H;(H,2,3,4)
InChIKeyOAEWLWODRPNHSN-UHFFFAOYSA-N
XLogP3.29
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_2', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
methane;nitrobenzene;sulfuryl dichloride
CID 174890288
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
3-(4-nitrophenyl)phenol
CID 15743438
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
iodo hydrogen sulfate;1-nitro-3-phenylbenzene
CID 174702037
5-nitro-2-phenylbenzenesulfonyl chloride
CID 87546258
4-nitrobenzenesulfonic acid
CID 160847002
dipotassium;nitrobenzene;sulfate
CID 161002663
nitrobenzene;sulfamide
CID 19382092
carbonic acid;nitrobenzene
CID 68662598

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-phenylbenzene;sulfurochloridic acid?
The IUPAC name of 1-nitro-4-phenylbenzene;sulfurochloridic acid (CID 23180093) is 1-nitro-4-phenylbenzene;sulfurochloridic acid.
What is the SMILES notation for 1-nitro-4-phenylbenzene;sulfurochloridic acid?
The canonical SMILES for 1-nitro-4-phenylbenzene;sulfurochloridic acid is O=S(=O)(O)Cl.O=[N+]([O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-phenylbenzene;sulfurochloridic acid?
The InChIKey is OAEWLWODRPNHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.ClHO3S/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-5(2,3)4/h1-9H;(H,2,3,4).
What are the key properties of 1-nitro-4-phenylbenzene;sulfurochloridic acid?
1-nitro-4-phenylbenzene;sulfurochloridic acid has a molecular weight of 315.73 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-phenylbenzene;sulfurochloridic acid is sourced from PubChem (CID 23180093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).