[(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid

C11H12ClNO5S — CID 67378263

IUPAC[(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid
SMILESO=S(=O)(O)NC(C1=COC=CO1)C1=C(Cl)C=CCC1
InChIInChI=1S/C11H12ClNO5S/c12-9-4-2-1-3-8(9)11(13-19(14,15)16)10-7-17-5-6-18-10/h2,4-7,11,13H,1,3H2,(H,14,15,16)
InChIKeyQEUYLAORADJJPJ-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.95
Rot. Bonds4

About [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid

[(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid (PubChem CID 67378263) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid.

Molecular Properties

Compound Name[(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid
PubChem CID67378263
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name[(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid
SMILESO=S(=O)(O)NC(C1=COC=CO1)C1=C(Cl)C=CCC1
InChIInChI=1S/C11H12ClNO5S/c12-9-4-2-1-3-8(9)11(13-19(14,15)16)10-7-17-5-6-18-10/h2,4-7,11,13H,1,3H2,(H,14,15,16)
InChIKeyQEUYLAORADJJPJ-UHFFFAOYSA-N
XLogP1.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid?
The IUPAC name of [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid (CID 67378263) is [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid.
What is the SMILES notation for [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid?
The canonical SMILES for [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid is O=S(=O)(O)NC(C1=COC=CO1)C1=C(Cl)C=CCC1.
What is the InChIKey of [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid?
The InChIKey is QEUYLAORADJJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c12-9-4-2-1-3-8(9)11(13-19(14,15)16)10-7-17-5-6-18-10/h2,4-7,11,13H,1,3H2,(H,14,15,16).
What are the key properties of [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid?
[(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid has a molecular weight of 305.74 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid is sourced from PubChem (CID 67378263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).