2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid

C13H8FNO3S — CID 174517894

IUPAC2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid
SMILESO=S(O)c1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C13H8FNO3S/c14-9-3-1-2-8(6-9)13-15-11-7-10(19(16)17)4-5-12(11)18-13/h1-7H,(H,16,17)
InChIKeyVNWTYDTUBVFJLO-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.21
Rot. Bonds2

About 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid

2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid (PubChem CID 174517894) has the molecular formula C13H8FNO3S and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid
PubChem CID174517894
Molecular FormulaC13H8FNO3S
Molecular Weight277.28 g/mol
Exact Mass277.02
IUPAC Name2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid
SMILESO=S(O)c1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C13H8FNO3S/c14-9-3-1-2-8(6-9)13-15-11-7-10(19(16)17)4-5-12(11)18-13/h1-7H,(H,16,17)
InChIKeyVNWTYDTUBVFJLO-UHFFFAOYSA-N
XLogP3.21
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82305496
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
CID 28689369
4-[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]phenol
CID 155757362
2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-benzoxazole
CID 82233469
2,5-dichloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126552
2-[6-[4-(3-fluorophenyl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 171056538
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide
CID 4714601
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid?
The IUPAC name of 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid (CID 174517894) is 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid?
The canonical SMILES for 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid is O=S(O)c1ccc2oc(-c3cccc(F)c3)nc2c1.
What is the InChIKey of 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid?
The InChIKey is VNWTYDTUBVFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO3S/c14-9-3-1-2-8(6-9)13-15-11-7-10(19(16)17)4-5-12(11)18-13/h1-7H,(H,16,17).
What are the key properties of 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid?
2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid has a molecular weight of 277.28 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid is sourced from PubChem (CID 174517894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).