[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate

C16H11F2NO3S2 — CID 26541216

IUPAC[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate
SMILESCc1csc(-c2ccc(OS(=O)(=O)c3ccc(F)c(F)c3)cc2)n1
InChIInChI=1S/C16H11F2NO3S2/c1-10-9-23-16(19-10)11-2-4-12(5-3-11)22-24(20,21)13-6-7-14(17)15(18)8-13/h2-9H,1H3
InChIKeyIIFATYBQQGQHFY-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.16
Rot. Bonds4

About [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate

[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate (PubChem CID 26541216) has the molecular formula C16H11F2NO3S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate
PubChem CID26541216
Molecular FormulaC16H11F2NO3S2
Molecular Weight367.40 g/mol
Exact Mass367.01
IUPAC Name[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate
SMILESCc1csc(-c2ccc(OS(=O)(=O)c3ccc(F)c(F)c3)cc2)n1
InChIInChI=1S/C16H11F2NO3S2/c1-10-9-23-16(19-10)11-2-4-12(5-3-11)22-24(20,21)13-6-7-14(17)15(18)8-13/h2-9H,1H3
InChIKeyIIFATYBQQGQHFY-UHFFFAOYSA-N
XLogP4.16
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate?
The IUPAC name of [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate (CID 26541216) is [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate.
What is the SMILES notation for [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate?
The canonical SMILES for [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate is Cc1csc(-c2ccc(OS(=O)(=O)c3ccc(F)c(F)c3)cc2)n1.
What is the InChIKey of [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate?
The InChIKey is IIFATYBQQGQHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3S2/c1-10-9-23-16(19-10)11-2-4-12(5-3-11)22-24(20,21)13-6-7-14(17)15(18)8-13/h2-9H,1H3.
What are the key properties of [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate?
[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate has a molecular weight of 367.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate is sourced from PubChem (CID 26541216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).