[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate

C14H10BrFNO4S- — CID 174310300

IUPAC[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
SMILESO=C(c1cnoc1C1CC1)c1ccc(Br)c(F)c1CS(=O)[O-]
InChIInChI=1S/C14H11BrFNO4S/c15-11-4-3-8(10(12(11)16)6-22(19)20)13(18)9-5-17-21-14(9)7-1-2-7/h3-5,7H,1-2,6H2,(H,19,20)/p-1
InChIKeyYNWOCNFKBMBHJA-UHFFFAOYSA-M
MW387.21 g/mol
LogP3.06
Rot. Bonds5

About [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate

[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate (PubChem CID 174310300) has the molecular formula C14H10BrFNO4S- and a molecular weight of 387.21 g/mol. Its IUPAC name is [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate.

Molecular Properties

Compound Name[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
PubChem CID174310300
Molecular FormulaC14H10BrFNO4S-
Molecular Weight387.21 g/mol
Exact Mass385.95
IUPAC Name[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
SMILESO=C(c1cnoc1C1CC1)c1ccc(Br)c(F)c1CS(=O)[O-]
InChIInChI=1S/C14H11BrFNO4S/c15-11-4-3-8(10(12(11)16)6-22(19)20)13(18)9-5-17-21-14(9)7-1-2-7/h3-5,7H,1-2,6H2,(H,19,20)/p-1
InChIKeyYNWOCNFKBMBHJA-UHFFFAOYSA-M
XLogP3.06
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate?
The IUPAC name of [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate (CID 174310300) is [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate.
What is the SMILES notation for [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate?
The canonical SMILES for [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate is O=C(c1cnoc1C1CC1)c1ccc(Br)c(F)c1CS(=O)[O-].
What is the InChIKey of [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate?
The InChIKey is YNWOCNFKBMBHJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11BrFNO4S/c15-11-4-3-8(10(12(11)16)6-22(19)20)13(18)9-5-17-21-14(9)7-1-2-7/h3-5,7H,1-2,6H2,(H,19,20)/p-1.
What are the key properties of [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate?
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate has a molecular weight of 387.21 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate is sourced from PubChem (CID 174310300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).