3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C15H19NO5S — CID 6440786

IUPAC3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCO/C(C)=C\c1oc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H19NO5S/c1-3-20-12(2)11-15-16(9-6-10-22(17,18)19)13-7-4-5-8-14(13)21-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3/b12-11-
InChIKeyDNWHYZPFPAVOQC-QXMHVHEDSA-N
MW325.39 g/mol
LogP2.05
Rot. Bonds7

About 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 6440786) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID6440786
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCO/C(C)=C\c1oc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H19NO5S/c1-3-20-12(2)11-15-16(9-6-10-22(17,18)19)13-7-4-5-8-14(13)21-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3/b12-11-
InChIKeyDNWHYZPFPAVOQC-QXMHVHEDSA-N
XLogP2.05
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 6440786) is 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is CCO/C(C)=C\c1oc2ccccc2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is DNWHYZPFPAVOQC-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-3-20-12(2)11-15-16(9-6-10-22(17,18)19)13-7-4-5-8-14(13)21-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3/b12-11-.
What are the key properties of 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 325.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-2-ethoxyprop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 6440786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).