4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid

C19H20FN2O4S+ — CID 72528545

IUPAC4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1c(C=CNc2ccccc2)oc2cc(F)ccc21
InChIInChI=1S/C19H19FN2O4S/c20-15-8-9-17-18(14-15)26-19(10-11-21-16-6-2-1-3-7-16)22(17)12-4-5-13-27(23,24)25/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25)/p+1
InChIKeyUYUJSMXYEMGATF-UHFFFAOYSA-O
MW391.44 g/mol
LogP3.61
Rot. Bonds8

About 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 72528545) has the molecular formula C19H20FN2O4S+ and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID72528545
Molecular FormulaC19H20FN2O4S+
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1c(C=CNc2ccccc2)oc2cc(F)ccc21
InChIInChI=1S/C19H19FN2O4S/c20-15-8-9-17-18(14-15)26-19(10-11-21-16-6-2-1-3-7-16)22(17)12-4-5-13-27(23,24)25/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25)/p+1
InChIKeyUYUJSMXYEMGATF-UHFFFAOYSA-O
XLogP3.61
TPSA83.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3'-Diethyloxacarbocyanine iodide
CID 6538326
3,3'-Diethyloxadicarbocyanine iodide
CID 5702692
L 696040
CID 131887
2(1H)-Pyridinone, 5-ethyl-3-(((4-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454408
2(1H)-Pyridinone, 5-ethyl-3-(((7-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454411
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
Benzoxazolium, 2-[2-(acetylphenylamino)ethenyl]-3-ethyl-, iodide (1:1)
CID 5337524
3,3'-Diethyloxatricarbocyanine iodide
CID 5702695
Benzoxazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1)
CID 5702702
benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt
CID 105286

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid (CID 72528545) is 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid is O=S(=O)(O)CCCC[n+]1c(C=CNc2ccccc2)oc2cc(F)ccc21.
What is the InChIKey of 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is UYUJSMXYEMGATF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN2O4S/c20-15-8-9-17-18(14-15)26-19(10-11-21-16-6-2-1-3-7-16)22(17)12-4-5-13-27(23,24)25/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25)/p+1.
What are the key properties of 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 391.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 72528545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).