4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid

C14H14ClNO5S2 — CID 87642370

IUPAC4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid
SMILESCOc1cc(Cl)ccc1C(N)=O.O=S(=O)(O)/C=C/c1ccsc1
InChIInChI=1S/C8H8ClNO2.C6H6O3S2/c1-12-7-4-5(9)2-3-6(7)8(10)11;7-11(8,9)4-2-6-1-3-10-5-6/h2-4H,1H3,(H2,10,11);1-5H,(H,7,8,9)/b;4-2+
InChIKeyVKZDYTDFSQFRKB-QGLCECKVSA-N
MW375.86 g/mol
LogP3.05
Rot. Bonds4

About 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid

4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid (PubChem CID 87642370) has the molecular formula C14H14ClNO5S2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid
PubChem CID87642370
Molecular FormulaC14H14ClNO5S2
Molecular Weight375.86 g/mol
Exact Mass375.00
IUPAC Name4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid
SMILESCOc1cc(Cl)ccc1C(N)=O.O=S(=O)(O)/C=C/c1ccsc1
InChIInChI=1S/C8H8ClNO2.C6H6O3S2/c1-12-7-4-5(9)2-3-6(7)8(10)11;7-11(8,9)4-2-6-1-3-10-5-6/h2-4H,1H3,(H2,10,11);1-5H,(H,7,8,9)/b;4-2+
InChIKeyVKZDYTDFSQFRKB-QGLCECKVSA-N
XLogP3.05
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid?
The IUPAC name of 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid (CID 87642370) is 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid.
What is the SMILES notation for 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid?
The canonical SMILES for 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid is COc1cc(Cl)ccc1C(N)=O.O=S(=O)(O)/C=C/c1ccsc1.
What is the InChIKey of 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid?
The InChIKey is VKZDYTDFSQFRKB-QGLCECKVSA-N. The full InChI is InChI=1S/C8H8ClNO2.C6H6O3S2/c1-12-7-4-5(9)2-3-6(7)8(10)11;7-11(8,9)4-2-6-1-3-10-5-6/h2-4H,1H3,(H2,10,11);1-5H,(H,7,8,9)/b;4-2+.
What are the key properties of 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid?
4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid has a molecular weight of 375.86 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid is sourced from PubChem (CID 87642370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).