(Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline

C15H16ClNO3S — CID 90481907

IUPAC(Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline
SMILESCc1ccc(N)cc1.O=S(=O)(O)/C(Cl)=C/c1ccccc1
InChIInChI=1S/C8H7ClO3S.C7H9N/c9-8(13(10,11)12)6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6/h1-6H,(H,10,11,12);2-5H,8H2,1H3/b8-6+;
InChIKeyYTAAQEJFRPBHSZ-WVLIHFOGSA-N
MW325.82 g/mol
LogP3.69
Rot. Bonds2

About (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline

(Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline (PubChem CID 90481907) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline.

Molecular Properties

Compound Name(Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline
PubChem CID90481907
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name(Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline
SMILESCc1ccc(N)cc1.O=S(=O)(O)/C(Cl)=C/c1ccccc1
InChIInChI=1S/C8H7ClO3S.C7H9N/c9-8(13(10,11)12)6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6/h1-6H,(H,10,11,12);2-5H,8H2,1H3/b8-6+;
InChIKeyYTAAQEJFRPBHSZ-WVLIHFOGSA-N
XLogP3.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.69
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline?
The IUPAC name of (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline (CID 90481907) is (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline.
What is the SMILES notation for (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline?
The canonical SMILES for (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline is Cc1ccc(N)cc1.O=S(=O)(O)/C(Cl)=C/c1ccccc1.
What is the InChIKey of (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline?
The InChIKey is YTAAQEJFRPBHSZ-WVLIHFOGSA-N. The full InChI is InChI=1S/C8H7ClO3S.C7H9N/c9-8(13(10,11)12)6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6/h1-6H,(H,10,11,12);2-5H,8H2,1H3/b8-6+;.
What are the key properties of (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline?
(Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline has a molecular weight of 325.82 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-chloro-2-phenylethenesulfonic acid;4-methylaniline is sourced from PubChem (CID 90481907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).