1-(2-nitrophenyl)-2-phenylethanesulfonic acid

C14H13NO5S — CID 141266390

IUPAC1-(2-nitrophenyl)-2-phenylethanesulfonic acid
SMILESO=[N+]([O-])c1ccccc1C(Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H13NO5S/c16-15(17)13-9-5-4-8-12(13)14(21(18,19)20)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19,20)
InChIKeyHCHIVIDXUWVTJA-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.77
Rot. Bonds5

About 1-(2-nitrophenyl)-2-phenylethanesulfonic acid

1-(2-nitrophenyl)-2-phenylethanesulfonic acid (PubChem CID 141266390) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-2-phenylethanesulfonic acid.

Molecular Properties

Compound Name1-(2-nitrophenyl)-2-phenylethanesulfonic acid
PubChem CID141266390
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name1-(2-nitrophenyl)-2-phenylethanesulfonic acid
SMILESO=[N+]([O-])c1ccccc1C(Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H13NO5S/c16-15(17)13-9-5-4-8-12(13)14(21(18,19)20)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19,20)
InChIKeyHCHIVIDXUWVTJA-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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

2-(2-nitrophenyl)propanedioic acid
CID 18413218
[nitro-(2-nitrophenyl)methyl] phenylmethanesulfonate
CID 174483383
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550
1-(2-nitrophenyl)ethyl hydrogen sulfate
CID 51034596
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
CID 156593970
CID 156593970
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
4-(1-nitro-2-phenylethyl)benzenesulfonic acid
CID 139794746
1-(dibromomethyl)-2-nitrobenzene
CID 11066341

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-2-phenylethanesulfonic acid?
The IUPAC name of 1-(2-nitrophenyl)-2-phenylethanesulfonic acid (CID 141266390) is 1-(2-nitrophenyl)-2-phenylethanesulfonic acid.
What is the SMILES notation for 1-(2-nitrophenyl)-2-phenylethanesulfonic acid?
The canonical SMILES for 1-(2-nitrophenyl)-2-phenylethanesulfonic acid is O=[N+]([O-])c1ccccc1C(Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-(2-nitrophenyl)-2-phenylethanesulfonic acid?
The InChIKey is HCHIVIDXUWVTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c16-15(17)13-9-5-4-8-12(13)14(21(18,19)20)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19,20).
What are the key properties of 1-(2-nitrophenyl)-2-phenylethanesulfonic acid?
1-(2-nitrophenyl)-2-phenylethanesulfonic acid has a molecular weight of 307.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-2-phenylethanesulfonic acid is sourced from PubChem (CID 141266390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).