(7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate

C9H8FNO4S — CID 130132806

IUPAC(7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nc2cccc(F)c2o1
InChIInChI=1S/C9H8FNO4S/c1-16(12,13)14-5-8-11-7-4-2-3-6(10)9(7)15-8/h2-4H,5H2,1H3
InChIKeyLFYPVIOICTYUFA-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.44
Rot. Bonds3

About (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate

(7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate (PubChem CID 130132806) has the molecular formula C9H8FNO4S and a molecular weight of 245.23 g/mol. Its IUPAC name is (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate
PubChem CID130132806
Molecular FormulaC9H8FNO4S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name(7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nc2cccc(F)c2o1
InChIInChI=1S/C9H8FNO4S/c1-16(12,13)14-5-8-11-7-4-2-3-6(10)9(7)15-8/h2-4H,5H2,1H3
InChIKeyLFYPVIOICTYUFA-UHFFFAOYSA-N
XLogP1.44
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.44
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 (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate?
The IUPAC name of (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate (CID 130132806) is (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate.
What is the SMILES notation for (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate?
The canonical SMILES for (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate is CS(=O)(=O)OCc1nc2cccc(F)c2o1.
What is the InChIKey of (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate?
The InChIKey is LFYPVIOICTYUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4S/c1-16(12,13)14-5-8-11-7-4-2-3-6(10)9(7)15-8/h2-4H,5H2,1H3.
What are the key properties of (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate?
(7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate has a molecular weight of 245.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1,3-benzoxazol-2-yl)methyl methanesulfonate is sourced from PubChem (CID 130132806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).