3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid

C11H12FNO3S2 — CID 57164265

IUPAC3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid
SMILESCC(Cc1ccc2scnc2c1)C(F)S(=O)(=O)O
InChIInChI=1S/C11H12FNO3S2/c1-7(11(12)18(14,15)16)4-8-2-3-10-9(5-8)13-6-17-10/h2-3,5-7,11H,4H2,1H3,(H,14,15,16)
InChIKeyZWEJZDKOTSTAKM-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.66
Rot. Bonds4

About 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid

3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid (PubChem CID 57164265) has the molecular formula C11H12FNO3S2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid
PubChem CID57164265
Molecular FormulaC11H12FNO3S2
Molecular Weight289.35 g/mol
Exact Mass289.02
IUPAC Name3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid
SMILESCC(Cc1ccc2scnc2c1)C(F)S(=O)(=O)O
InChIInChI=1S/C11H12FNO3S2/c1-7(11(12)18(14,15)16)4-8-2-3-10-9(5-8)13-6-17-10/h2-3,5-7,11H,4H2,1H3,(H,14,15,16)
InChIKeyZWEJZDKOTSTAKM-UHFFFAOYSA-N
XLogP2.66
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.66
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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Related Compounds

Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
CID 22489
Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)
CID 41464
3-(2,6-Dimethyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonate
CID 2827568
benzothiazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
CID 103345
3-(2,5,7-Trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
CID 3108947
2-[2-(Toluene-4-sulfonyl)-ethyl]-benzothiazole
CID 773538
Benzothiazole, 2-[(phenylmethyl)sulfonyl]-
CID 9548439
Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
CID 84711
3-Methyl-2-{[(4-methylphenyl)sulfonyl]methyl}-1,3-benzothiazol-3-ium methyl sulfate
CID 2840963
4-(2,5-dimethylbenzothiazol-3-yl)butane-2-sulfonic Acid
CID 2841565
3-{5-methyl-2-[(1Z)-2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
CID 5749511
2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
CID 90315092

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid (CID 57164265) is 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid is CC(Cc1ccc2scnc2c1)C(F)S(=O)(=O)O.
What is the InChIKey of 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is ZWEJZDKOTSTAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S2/c1-7(11(12)18(14,15)16)4-8-2-3-10-9(5-8)13-6-17-10/h2-3,5-7,11H,4H2,1H3,(H,14,15,16).
What are the key properties of 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid?
3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 289.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 57164265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).