2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid

C13H14N2O3S — CID 169384301

IUPAC2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CNNc1ccccc1
InChIInChI=1S/C13H14N2O3S/c16-19(17,18)13-9-5-4-6-11(13)10-14-15-12-7-2-1-3-8-12/h1-9,14-15H,10H2,(H,16,17,18)
InChIKeyTXTYWHSBJZVLLO-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.05
Rot. Bonds5

About 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid

2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid (PubChem CID 169384301) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid
PubChem CID169384301
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CNNc1ccccc1
InChIInChI=1S/C13H14N2O3S/c16-19(17,18)13-9-5-4-6-11(13)10-14-15-12-7-2-1-3-8-12/h1-9,14-15H,10H2,(H,16,17,18)
InChIKeyTXTYWHSBJZVLLO-UHFFFAOYSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid
CID 169386947
1-[[2-(benzenesulfonyl)phenyl]methyl]-2-phenylhydrazine
CID 169385347
3-[(2-phenylhydrazinyl)methyl]benzene-1,2-diol
CID 169384433
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
2-bromo-6-[(2-phenylhydrazinyl)methyl]benzoic acid
CID 169387165
2-tert-butyl-6-[(2-phenylhydrazinyl)methyl]phenol
CID 169384285
2-fluoro-6-[(2-phenylhydrazinyl)methyl]benzoic acid
CID 169387158
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796
2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
2-(diphenylphosphanylmethyl)benzenesulfonic acid
CID 59163444
1-[(2,3-difluorophenyl)methyl]-2-phenylhydrazine
CID 169384437
1-[(2,3-dimethylphenyl)methyl]-2-phenylhydrazine
CID 169384408

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid (CID 169384301) is 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1CNNc1ccccc1.
What is the InChIKey of 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid?
The InChIKey is TXTYWHSBJZVLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-19(17,18)13-9-5-4-6-11(13)10-14-15-12-7-2-1-3-8-12/h1-9,14-15H,10H2,(H,16,17,18).
What are the key properties of 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid?
2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid has a molecular weight of 278.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 169384301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).