(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate

C14H11NO5S — CID 71579691

IUPAC(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2cccc3oc(=O)[nH]c23)c1
InChIInChI=1S/C14H11NO5S/c1-9-4-2-5-10(8-9)21(17,18)20-12-7-3-6-11-13(12)15-14(16)19-11/h2-8H,1H3,(H,15,16)
InChIKeyYQQORFBELJWBLK-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.20
Rot. Bonds3

About (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate

(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate (PubChem CID 71579691) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate
PubChem CID71579691
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2cccc3oc(=O)[nH]c23)c1
InChIInChI=1S/C14H11NO5S/c1-9-4-2-5-10(8-9)21(17,18)20-12-7-3-6-11-13(12)15-14(16)19-11/h2-8H,1H3,(H,15,16)
InChIKeyYQQORFBELJWBLK-UHFFFAOYSA-N
XLogP2.20
TPSA89.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
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 (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate (CID 71579691) is (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate is Cc1cccc(S(=O)(=O)Oc2cccc3oc(=O)[nH]c23)c1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate?
The InChIKey is YQQORFBELJWBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c1-9-4-2-5-10(8-9)21(17,18)20-12-7-3-6-11-13(12)15-14(16)19-11/h2-8H,1H3,(H,15,16).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate?
(2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate has a molecular weight of 305.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-4-yl) 3-methylbenzenesulfonate is sourced from PubChem (CID 71579691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).