1,3-benzoxazol-5-yl methanesulfonate

C8H7NO4S — CID 110504385

IUPAC1,3-benzoxazol-5-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C8H7NO4S/c1-14(10,11)13-6-2-3-8-7(4-6)9-5-12-8/h2-5H,1H3
InChIKeyAEZHDCFJJWCWJT-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.17
Rot. Bonds2

About 1,3-benzoxazol-5-yl methanesulfonate

1,3-benzoxazol-5-yl methanesulfonate (PubChem CID 110504385) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl methanesulfonate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl methanesulfonate
PubChem CID110504385
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name1,3-benzoxazol-5-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C8H7NO4S/c1-14(10,11)13-6-2-3-8-7(4-6)9-5-12-8/h2-5H,1H3
InChIKeyAEZHDCFJJWCWJT-UHFFFAOYSA-N
XLogP1.17
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.17
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 1,3-benzoxazol-5-yl methanesulfonate?
The IUPAC name of 1,3-benzoxazol-5-yl methanesulfonate (CID 110504385) is 1,3-benzoxazol-5-yl methanesulfonate.
What is the SMILES notation for 1,3-benzoxazol-5-yl methanesulfonate?
The canonical SMILES for 1,3-benzoxazol-5-yl methanesulfonate is CS(=O)(=O)Oc1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazol-5-yl methanesulfonate?
The InChIKey is AEZHDCFJJWCWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c1-14(10,11)13-6-2-3-8-7(4-6)9-5-12-8/h2-5H,1H3.
What are the key properties of 1,3-benzoxazol-5-yl methanesulfonate?
1,3-benzoxazol-5-yl methanesulfonate has a molecular weight of 213.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl methanesulfonate is sourced from PubChem (CID 110504385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).