3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid

C14H14N2O4S2 — CID 90088946

IUPAC3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid
SMILESN#Cc1c(-c2ccc(OCCCS(=O)(=O)O)cc2)csc1N
InChIInChI=1S/C14H14N2O4S2/c15-8-12-13(9-21-14(12)16)10-2-4-11(5-3-10)20-6-1-7-22(17,18)19/h2-5,9H,1,6-7,16H2,(H,17,18,19)
InChIKeyATNZDMBZPCLXFU-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.53
Rot. Bonds6

About 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid

3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid (PubChem CID 90088946) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid
PubChem CID90088946
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid
SMILESN#Cc1c(-c2ccc(OCCCS(=O)(=O)O)cc2)csc1N
InChIInChI=1S/C14H14N2O4S2/c15-8-12-13(9-21-14(12)16)10-2-4-11(5-3-10)20-6-1-7-22(17,18)19/h2-5,9H,1,6-7,16H2,(H,17,18,19)
InChIKeyATNZDMBZPCLXFU-UHFFFAOYSA-N
XLogP2.53
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid (CID 90088946) is 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid is N#Cc1c(-c2ccc(OCCCS(=O)(=O)O)cc2)csc1N.
What is the InChIKey of 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid?
The InChIKey is ATNZDMBZPCLXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c15-8-12-13(9-21-14(12)16)10-2-4-11(5-3-10)20-6-1-7-22(17,18)19/h2-5,9H,1,6-7,16H2,(H,17,18,19).
What are the key properties of 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid?
3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid has a molecular weight of 338.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-amino-4-cyanothiophen-3-yl)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 90088946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).