1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid

C24H27NO5S — CID 174748901

IUPAC1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid
SMILESCCCCCC(c1ccccc1)S(=O)(=O)O.O=[N+]([O-])c1ccccc1-c1ccccc1
InChIInChI=1S/C12H9NO2.C12H18O3S/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-5-10-12(16(13,14)15)11-8-6-4-7-9-11/h1-9H;4,6-9,12H,2-3,5,10H2,1H3,(H,13,14,15)
InChIKeyDREKLDNPHCXPPK-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.46
Rot. Bonds8

About 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid

1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid (PubChem CID 174748901) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid.

Molecular Properties

Compound Name1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid
PubChem CID174748901
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid
SMILESCCCCCC(c1ccccc1)S(=O)(=O)O.O=[N+]([O-])c1ccccc1-c1ccccc1
InChIInChI=1S/C12H9NO2.C12H18O3S/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-5-10-12(16(13,14)15)11-8-6-4-7-9-11/h1-9H;4,6-9,12H,2-3,5,10H2,1H3,(H,13,14,15)
InChIKeyDREKLDNPHCXPPK-UHFFFAOYSA-N
XLogP6.46
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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1-icosan-8-yl-2-nitrobenzene
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1-nitro-2-phenylbenzene;pyridine
CID 174774599
(1R)-1-(2-nitrophenyl)pentan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid?
The IUPAC name of 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid (CID 174748901) is 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid.
What is the SMILES notation for 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid?
The canonical SMILES for 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid is CCCCCC(c1ccccc1)S(=O)(=O)O.O=[N+]([O-])c1ccccc1-c1ccccc1.
What is the InChIKey of 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid?
The InChIKey is DREKLDNPHCXPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.C12H18O3S/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-5-10-12(16(13,14)15)11-8-6-4-7-9-11/h1-9H;4,6-9,12H,2-3,5,10H2,1H3,(H,13,14,15).
What are the key properties of 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid?
1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid has a molecular weight of 441.55 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-phenylbenzene;1-phenylhexane-1-sulfonic acid is sourced from PubChem (CID 174748901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).