(4-isocyanatophenyl) pent-4-ene-1-sulfonate

C12H13NO4S — CID 147821507

IUPAC(4-isocyanatophenyl) pent-4-ene-1-sulfonate
SMILESC=CCCCS(=O)(=O)Oc1ccc(N=C=O)cc1
InChIInChI=1S/C12H13NO4S/c1-2-3-4-9-18(15,16)17-12-7-5-11(6-8-12)13-10-14/h2,5-8H,1,3-4,9H2
InChIKeyHPIGGUSXKMRQPU-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.33
Rot. Bonds7

About (4-isocyanatophenyl) pent-4-ene-1-sulfonate

(4-isocyanatophenyl) pent-4-ene-1-sulfonate (PubChem CID 147821507) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (4-isocyanatophenyl) pent-4-ene-1-sulfonate.

Molecular Properties

Compound Name(4-isocyanatophenyl) pent-4-ene-1-sulfonate
PubChem CID147821507
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(4-isocyanatophenyl) pent-4-ene-1-sulfonate
SMILESC=CCCCS(=O)(=O)Oc1ccc(N=C=O)cc1
InChIInChI=1S/C12H13NO4S/c1-2-3-4-9-18(15,16)17-12-7-5-11(6-8-12)13-10-14/h2,5-8H,1,3-4,9H2
InChIKeyHPIGGUSXKMRQPU-UHFFFAOYSA-N
XLogP2.33
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) pent-4-ene-1-sulfonate?
The IUPAC name of (4-isocyanatophenyl) pent-4-ene-1-sulfonate (CID 147821507) is (4-isocyanatophenyl) pent-4-ene-1-sulfonate.
What is the SMILES notation for (4-isocyanatophenyl) pent-4-ene-1-sulfonate?
The canonical SMILES for (4-isocyanatophenyl) pent-4-ene-1-sulfonate is C=CCCCS(=O)(=O)Oc1ccc(N=C=O)cc1.
What is the InChIKey of (4-isocyanatophenyl) pent-4-ene-1-sulfonate?
The InChIKey is HPIGGUSXKMRQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-3-4-9-18(15,16)17-12-7-5-11(6-8-12)13-10-14/h2,5-8H,1,3-4,9H2.
What are the key properties of (4-isocyanatophenyl) pent-4-ene-1-sulfonate?
(4-isocyanatophenyl) pent-4-ene-1-sulfonate has a molecular weight of 267.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanatophenyl) pent-4-ene-1-sulfonate is sourced from PubChem (CID 147821507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).