(4-isocyanatophenyl) prop-2-ene-1-sulfonate

C10H9NO4S — CID 130306235

IUPAC(4-isocyanatophenyl) prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)Oc1ccc(N=C=O)cc1
InChIInChI=1S/C10H9NO4S/c1-2-7-16(13,14)15-10-5-3-9(4-6-10)11-8-12/h2-6H,1,7H2
InChIKeyMLLGDXKCYZSZHX-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.55
Rot. Bonds5

About (4-isocyanatophenyl) prop-2-ene-1-sulfonate

(4-isocyanatophenyl) prop-2-ene-1-sulfonate (PubChem CID 130306235) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is (4-isocyanatophenyl) prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name(4-isocyanatophenyl) prop-2-ene-1-sulfonate
PubChem CID130306235
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name(4-isocyanatophenyl) prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)Oc1ccc(N=C=O)cc1
InChIInChI=1S/C10H9NO4S/c1-2-7-16(13,14)15-10-5-3-9(4-6-10)11-8-12/h2-6H,1,7H2
InChIKeyMLLGDXKCYZSZHX-UHFFFAOYSA-N
XLogP1.55
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-isocyanatophenyl) prop-2-ene-1-sulfonate?
The IUPAC name of (4-isocyanatophenyl) prop-2-ene-1-sulfonate (CID 130306235) is (4-isocyanatophenyl) prop-2-ene-1-sulfonate.
What is the SMILES notation for (4-isocyanatophenyl) prop-2-ene-1-sulfonate?
The canonical SMILES for (4-isocyanatophenyl) prop-2-ene-1-sulfonate is C=CCS(=O)(=O)Oc1ccc(N=C=O)cc1.
What is the InChIKey of (4-isocyanatophenyl) prop-2-ene-1-sulfonate?
The InChIKey is MLLGDXKCYZSZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-2-7-16(13,14)15-10-5-3-9(4-6-10)11-8-12/h2-6H,1,7H2.
What are the key properties of (4-isocyanatophenyl) prop-2-ene-1-sulfonate?
(4-isocyanatophenyl) prop-2-ene-1-sulfonate has a molecular weight of 239.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanatophenyl) prop-2-ene-1-sulfonate is sourced from PubChem (CID 130306235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).