1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate

C16H15NO4S — CID 5008777

IUPAC1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2nc3ccccc3o2)cc1
InChIInChI=1S/C16H15NO4S/c1-11-7-9-13(10-8-11)22(18,19)21-12(2)16-17-14-5-3-4-6-15(14)20-16/h3-10,12H,1-2H3
InChIKeySOAGIQPQAMJVHP-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.60
Rot. Bonds4

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

1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 5008777) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate
PubChem CID5008777
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2nc3ccccc3o2)cc1
InChIInChI=1S/C16H15NO4S/c1-11-7-9-13(10-8-11)22(18,19)21-12(2)16-17-14-5-3-4-6-15(14)20-16/h3-10,12H,1-2H3
InChIKeySOAGIQPQAMJVHP-UHFFFAOYSA-N
XLogP3.60
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.60
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-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate (CID 5008777) is 1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)c2nc3ccccc3o2)cc1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is SOAGIQPQAMJVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11-7-9-13(10-8-11)22(18,19)21-12(2)16-17-14-5-3-4-6-15(14)20-16/h3-10,12H,1-2H3.
What are the key properties of 1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate?
1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 317.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 5008777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).