4-(1-nitro-2-phenylethyl)benzenesulfonic acid

C14H13NO5S — CID 139794746

IUPAC4-(1-nitro-2-phenylethyl)benzenesulfonic acid
SMILESO=[N+]([O-])C(Cc1ccccc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H13NO5S/c16-15(17)14(10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)21(18,19)20/h1-9,14H,10H2,(H,18,19,20)
InChIKeyUJZCIMKVJLVNDV-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.49
Rot. Bonds5

About 4-(1-nitro-2-phenylethyl)benzenesulfonic acid

4-(1-nitro-2-phenylethyl)benzenesulfonic acid (PubChem CID 139794746) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-(1-nitro-2-phenylethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1-nitro-2-phenylethyl)benzenesulfonic acid
PubChem CID139794746
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name4-(1-nitro-2-phenylethyl)benzenesulfonic acid
SMILESO=[N+]([O-])C(Cc1ccccc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H13NO5S/c16-15(17)14(10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)21(18,19)20/h1-9,14H,10H2,(H,18,19,20)
InChIKeyUJZCIMKVJLVNDV-UHFFFAOYSA-N
XLogP2.49
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-nitro-2-phenylethyl)benzenesulfonic acid?
The IUPAC name of 4-(1-nitro-2-phenylethyl)benzenesulfonic acid (CID 139794746) is 4-(1-nitro-2-phenylethyl)benzenesulfonic acid.
What is the SMILES notation for 4-(1-nitro-2-phenylethyl)benzenesulfonic acid?
The canonical SMILES for 4-(1-nitro-2-phenylethyl)benzenesulfonic acid is O=[N+]([O-])C(Cc1ccccc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(1-nitro-2-phenylethyl)benzenesulfonic acid?
The InChIKey is UJZCIMKVJLVNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c16-15(17)14(10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)21(18,19)20/h1-9,14H,10H2,(H,18,19,20).
What are the key properties of 4-(1-nitro-2-phenylethyl)benzenesulfonic acid?
4-(1-nitro-2-phenylethyl)benzenesulfonic acid has a molecular weight of 307.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-nitro-2-phenylethyl)benzenesulfonic acid is sourced from PubChem (CID 139794746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).