4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium

C18H16ClN3O3S — CID 139904463

IUPAC4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium
SMILESO=S(=O)([O-])c1ccc(NN=Cc2ccc(Cl)cc2)cc1.c1cc[nH+]cc1
InChIInChI=1S/C13H11ClN2O3S.C5H5N/c14-11-3-1-10(2-4-11)9-15-16-12-5-7-13(8-6-12)20(17,18)19;1-2-4-6-5-3-1/h1-9,16H,(H,17,18,19);1-5H
InChIKeyNRVGPDQRSTXIOT-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.19
Rot. Bonds4

About 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium

4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium (PubChem CID 139904463) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium
PubChem CID139904463
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium
SMILESO=S(=O)([O-])c1ccc(NN=Cc2ccc(Cl)cc2)cc1.c1cc[nH+]cc1
InChIInChI=1S/C13H11ClN2O3S.C5H5N/c14-11-3-1-10(2-4-11)9-15-16-12-5-7-13(8-6-12)20(17,18)19;1-2-4-6-5-3-1/h1-9,16H,(H,17,18,19);1-5H
InChIKeyNRVGPDQRSTXIOT-UHFFFAOYSA-N
XLogP3.19
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-chloro-N-[(Z)-(4-chlorophenyl)methylideneamino]aniline
CID 5463108
4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonate
CID 45253905
4-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]benzenesulfonate
CID 3667454
4-[[(4-chlorophenyl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666048
4-[(E)-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]methyl]-N,N-bis[4-[(E)-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]methyl]phenyl]aniline
CID 177485255
4-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5115489
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
N-[[4-(2,4-dichlorophenoxy)phenyl]methylideneamino]aniline
CID 169383529
4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-N,N-diethylaniline
CID 110506082
N-[(4-bromophenyl)methylideneamino]-4-(4-chlorophenoxy)aniline
CID 167431722
4-chloro-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136661321

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium?
The IUPAC name of 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium (CID 139904463) is 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium is O=S(=O)([O-])c1ccc(NN=Cc2ccc(Cl)cc2)cc1.c1cc[nH+]cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium?
The InChIKey is NRVGPDQRSTXIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S.C5H5N/c14-11-3-1-10(2-4-11)9-15-16-12-5-7-13(8-6-12)20(17,18)19;1-2-4-6-5-3-1/h1-9,16H,(H,17,18,19);1-5H.
What are the key properties of 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium?
4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium has a molecular weight of 389.86 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methylidene]hydrazinyl]benzenesulfonate;pyridin-1-ium is sourced from PubChem (CID 139904463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).