[[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate

C8H14ClNO5S — CID 173075937

IUPAC[[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate
SMILESCC1(C)OCC(C)(C(Cl)=NOS(C)(=O)=O)O1
InChIInChI=1S/C8H14ClNO5S/c1-7(2)13-5-8(3,14-7)6(9)10-15-16(4,11)12/h5H2,1-4H3
InChIKeyJDDAEPODAHHOBM-UHFFFAOYSA-N
MW271.72 g/mol
LogP1.06
Rot. Bonds3

About [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate

[[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate (PubChem CID 173075937) has the molecular formula C8H14ClNO5S and a molecular weight of 271.72 g/mol. Its IUPAC name is [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate
PubChem CID173075937
Molecular FormulaC8H14ClNO5S
Molecular Weight271.72 g/mol
Exact Mass271.03
IUPAC Name[[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate
SMILESCC1(C)OCC(C)(C(Cl)=NOS(C)(=O)=O)O1
InChIInChI=1S/C8H14ClNO5S/c1-7(2)13-5-8(3,14-7)6(9)10-15-16(4,11)12/h5H2,1-4H3
InChIKeyJDDAEPODAHHOBM-UHFFFAOYSA-N
XLogP1.06
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate?
The IUPAC name of [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate (CID 173075937) is [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate.
What is the SMILES notation for [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate?
The canonical SMILES for [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate is CC1(C)OCC(C)(C(Cl)=NOS(C)(=O)=O)O1.
What is the InChIKey of [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate?
The InChIKey is JDDAEPODAHHOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO5S/c1-7(2)13-5-8(3,14-7)6(9)10-15-16(4,11)12/h5H2,1-4H3.
What are the key properties of [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate?
[[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate has a molecular weight of 271.72 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[chloro-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methylidene]amino] methanesulfonate is sourced from PubChem (CID 173075937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).