4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid

C15H11NO3S2 — CID 88788376

IUPAC4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ncc(-c3ccccc3)s2)cc1
InChIInChI=1S/C15H11NO3S2/c17-21(18,19)13-8-6-12(7-9-13)15-16-10-14(20-15)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)
InChIKeyIADJEARUGQQPAM-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.72
Rot. Bonds3

About 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid

4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid (PubChem CID 88788376) has the molecular formula C15H11NO3S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid
PubChem CID88788376
Molecular FormulaC15H11NO3S2
Molecular Weight317.39 g/mol
Exact Mass317.02
IUPAC Name4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ncc(-c3ccccc3)s2)cc1
InChIInChI=1S/C15H11NO3S2/c17-21(18,19)13-8-6-12(7-9-13)15-16-10-14(20-15)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)
InChIKeyIADJEARUGQQPAM-UHFFFAOYSA-N
XLogP3.72
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid (CID 88788376) is 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ncc(-c3ccccc3)s2)cc1.
What is the InChIKey of 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid?
The InChIKey is IADJEARUGQQPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S2/c17-21(18,19)13-8-6-12(7-9-13)15-16-10-14(20-15)11-4-2-1-3-5-11/h1-10H,(H,17,18,19).
What are the key properties of 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid?
4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid has a molecular weight of 317.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 88788376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).