(Z)-1,2-diphenylethenesulfonic acid;4-methylaniline

C21H21NO3S — CID 5351957

IUPAC(Z)-1,2-diphenylethenesulfonic acid;4-methylaniline
SMILESCc1ccc(N)cc1.O=S(=O)(O)/C(=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3S.C7H9N/c15-18(16,17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-6-2-4-7(8)5-3-6/h1-11H,(H,15,16,17);2-5H,8H2,1H3/b14-11-;
InChIKeyHVOIJEDWGMIDLA-IRIIKGHASA-N
MW367.47 g/mol
LogP4.65
Rot. Bonds3

About (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline

(Z)-1,2-diphenylethenesulfonic acid;4-methylaniline (PubChem CID 5351957) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline.

Molecular Properties

Compound Name(Z)-1,2-diphenylethenesulfonic acid;4-methylaniline
PubChem CID5351957
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(Z)-1,2-diphenylethenesulfonic acid;4-methylaniline
SMILESCc1ccc(N)cc1.O=S(=O)(O)/C(=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3S.C7H9N/c15-18(16,17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-6-2-4-7(8)5-3-6/h1-11H,(H,15,16,17);2-5H,8H2,1H3/b14-11-;
InChIKeyHVOIJEDWGMIDLA-IRIIKGHASA-N
XLogP4.65
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid
CID 90486972
(Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline
CID 90481907
2-phenyl-1-[4-[4-(2-phenyl-1-sulfoethenyl)phenyl]phenyl]ethenesulfonic acid
CID 54085453
1,2-diphenylethenesulfonamide
CID 54513105
benzoic acid;4-methylaniline
CID 86190446
methanesulfonic acid;4-methylaniline
CID 175567140
4-(2-nitro-2-phenylethenyl)aniline
CID 54368133
2,4-bis(4-aminophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 141027031
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
CID 172794141
CID 172794141
N-[(E)-1-(benzenesulfonyl)-2-phenylethenyl]-4-methylbenzamide
CID 6304047
benzaldehyde;bicyclo[2.2.1]hept-2-ene;4-methylaniline
CID 158983686

Frequently Asked Questions

What is the IUPAC name of (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline?
The IUPAC name of (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline (CID 5351957) is (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline.
What is the SMILES notation for (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline?
The canonical SMILES for (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline is Cc1ccc(N)cc1.O=S(=O)(O)/C(=C\c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline?
The InChIKey is HVOIJEDWGMIDLA-IRIIKGHASA-N. The full InChI is InChI=1S/C14H12O3S.C7H9N/c15-18(16,17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-6-2-4-7(8)5-3-6/h1-11H,(H,15,16,17);2-5H,8H2,1H3/b14-11-;.
What are the key properties of (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline?
(Z)-1,2-diphenylethenesulfonic acid;4-methylaniline has a molecular weight of 367.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2-diphenylethenesulfonic acid;4-methylaniline is sourced from PubChem (CID 5351957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).