iodo hydrogen sulfate;1-nitro-3-phenylbenzene

C12H10INO6S — CID 174702037

IUPACiodo hydrogen sulfate;1-nitro-3-phenylbenzene
SMILESO=S(=O)(O)OI.O=[N+]([O-])c1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H9NO2.HIO4S/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-5-6(2,3)4/h1-9H;(H,2,3,4)
InChIKeyVPEULMDDIZGLPJ-UHFFFAOYSA-N
MW423.18 g/mol
LogP3.42
Rot. Bonds3

About iodo hydrogen sulfate;1-nitro-3-phenylbenzene

iodo hydrogen sulfate;1-nitro-3-phenylbenzene (PubChem CID 174702037) has the molecular formula C12H10INO6S and a molecular weight of 423.18 g/mol. Its IUPAC name is iodo hydrogen sulfate;1-nitro-3-phenylbenzene.

Molecular Properties

Compound Nameiodo hydrogen sulfate;1-nitro-3-phenylbenzene
PubChem CID174702037
Molecular FormulaC12H10INO6S
Molecular Weight423.18 g/mol
Exact Mass422.93
IUPAC Nameiodo hydrogen sulfate;1-nitro-3-phenylbenzene
SMILESO=S(=O)(O)OI.O=[N+]([O-])c1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H9NO2.HIO4S/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-5-6(2,3)4/h1-9H;(H,2,3,4)
InChIKeyVPEULMDDIZGLPJ-UHFFFAOYSA-N
XLogP3.42
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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

1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
formic acid;1-nitro-3-phenylbenzene
CID 158057338
CID 66849213
CID 66849213
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
3-nitrobenzenesulfonic acid
CID 7387
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 82039214
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
azane;3-nitrobenzenesulfonic acid
CID 158094440
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643

Frequently Asked Questions

What is the IUPAC name of iodo hydrogen sulfate;1-nitro-3-phenylbenzene?
The IUPAC name of iodo hydrogen sulfate;1-nitro-3-phenylbenzene (CID 174702037) is iodo hydrogen sulfate;1-nitro-3-phenylbenzene.
What is the SMILES notation for iodo hydrogen sulfate;1-nitro-3-phenylbenzene?
The canonical SMILES for iodo hydrogen sulfate;1-nitro-3-phenylbenzene is O=S(=O)(O)OI.O=[N+]([O-])c1cccc(-c2ccccc2)c1.
What is the InChIKey of iodo hydrogen sulfate;1-nitro-3-phenylbenzene?
The InChIKey is VPEULMDDIZGLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.HIO4S/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-5-6(2,3)4/h1-9H;(H,2,3,4).
What are the key properties of iodo hydrogen sulfate;1-nitro-3-phenylbenzene?
iodo hydrogen sulfate;1-nitro-3-phenylbenzene has a molecular weight of 423.18 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo hydrogen sulfate;1-nitro-3-phenylbenzene is sourced from PubChem (CID 174702037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).