sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid

C14H14N2NaO4S+ — CID 126465894

IUPACsodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid
SMILESCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1.[Na+]
InChIInChI=1S/C14H14N2O4S.Na/c1-20-13-4-2-3-11(9-13)10-15-16-12-5-7-14(8-6-12)21(17,18)19;/h2-10,16H,1H3,(H,17,18,19);/q;+1/b15-10+;
InChIKeyWZINFWOLEPWTPC-GYVLLFFHSA-N
MW329.33 g/mol
LogP-0.61
Rot. Bonds5

About sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid

sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 126465894) has the molecular formula C14H14N2NaO4S+ and a molecular weight of 329.33 g/mol. Its IUPAC name is sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid
PubChem CID126465894
Molecular FormulaC14H14N2NaO4S+
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Namesodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid
SMILESCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1.[Na+]
InChIInChI=1S/C14H14N2O4S.Na/c1-20-13-4-2-3-11(9-13)10-15-16-12-5-7-14(8-6-12)21(17,18)19;/h2-10,16H,1H3,(H,17,18,19);/q;+1/b15-10+;
InChIKeyWZINFWOLEPWTPC-GYVLLFFHSA-N
XLogP-0.61
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-fluoro-N-[(3-methoxyphenyl)methylideneamino]aniline
CID 3406513
4-chloro-N-[(Z)-(3-methoxyphenyl)methylideneamino]aniline
CID 6039308
3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid
CID 88689314
3-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 110509088
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 124850551
N-[(E)-(3-methoxyphenyl)methylideneamino]methanamine
CID 110339403
N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6011810
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
2-methoxy-5-[(phenylhydrazinylidene)methyl]benzenesulfonic acid
CID 169381664
4-ethoxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908628

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid?
The IUPAC name of sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid (CID 126465894) is sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid is COc1cccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1.[Na+].
What is the InChIKey of sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid?
The InChIKey is WZINFWOLEPWTPC-GYVLLFFHSA-N. The full InChI is InChI=1S/C14H14N2O4S.Na/c1-20-13-4-2-3-11(9-13)10-15-16-12-5-7-14(8-6-12)21(17,18)19;/h2-10,16H,1H3,(H,17,18,19);/q;+1/b15-10+;.
What are the key properties of sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid?
sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid has a molecular weight of 329.33 g/mol, XLogP of -0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 126465894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).