2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine

C11H11ClNO4S- — CID 57464652

IUPAC2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine
SMILESO=S([O-])NC(C1=COC=CO1)C1=C(Cl)C=CCC1
InChIInChI=1S/C11H12ClNO4S/c12-9-4-2-1-3-8(9)11(13-18(14)15)10-7-16-5-6-17-10/h2,4-7,11,13H,1,3H2,(H,14,15)/p-1
InChIKeyZHFFYVMUYACJHD-UHFFFAOYSA-M
MW288.73 g/mol
LogP1.94
Rot. Bonds4

About 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine

2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine (PubChem CID 57464652) has the molecular formula C11H11ClNO4S- and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine.

Molecular Properties

Compound Name2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine
PubChem CID57464652
Molecular FormulaC11H11ClNO4S-
Molecular Weight288.73 g/mol
Exact Mass288.01
IUPAC Name2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine
SMILESO=S([O-])NC(C1=COC=CO1)C1=C(Cl)C=CCC1
InChIInChI=1S/C11H12ClNO4S/c12-9-4-2-1-3-8(9)11(13-18(14)15)10-7-16-5-6-17-10/h2,4-7,11,13H,1,3H2,(H,14,15)/p-1
InChIKeyZHFFYVMUYACJHD-UHFFFAOYSA-M
XLogP1.94
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine?
The IUPAC name of 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine (CID 57464652) is 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine.
What is the SMILES notation for 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine?
The canonical SMILES for 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine is O=S([O-])NC(C1=COC=CO1)C1=C(Cl)C=CCC1.
What is the InChIKey of 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine?
The InChIKey is ZHFFYVMUYACJHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12ClNO4S/c12-9-4-2-1-3-8(9)11(13-18(14)15)10-7-16-5-6-17-10/h2,4-7,11,13H,1,3H2,(H,14,15)/p-1.
What are the key properties of 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine?
2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine has a molecular weight of 288.73 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine is sourced from PubChem (CID 57464652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).