2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid

C6H14ClNO5S — CID 174735571

IUPAC2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid
SMILESCN(C)CCOC(=O)Cl.CS(=O)(=O)O
InChIInChI=1S/C5H10ClNO2.CH4O3S/c1-7(2)3-4-9-5(6)8;1-5(2,3)4/h3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNYHMPIFMLYYACV-UHFFFAOYSA-N
MW247.70 g/mol
LogP0.43
Rot. Bonds3

About 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid

2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid (PubChem CID 174735571) has the molecular formula C6H14ClNO5S and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid
PubChem CID174735571
Molecular FormulaC6H14ClNO5S
Molecular Weight247.70 g/mol
Exact Mass247.03
IUPAC Name2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid
SMILESCN(C)CCOC(=O)Cl.CS(=O)(=O)O
InChIInChI=1S/C5H10ClNO2.CH4O3S/c1-7(2)3-4-9-5(6)8;1-5(2,3)4/h3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNYHMPIFMLYYACV-UHFFFAOYSA-N
XLogP0.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid?
The IUPAC name of 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid (CID 174735571) is 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid.
What is the SMILES notation for 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid?
The canonical SMILES for 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid is CN(C)CCOC(=O)Cl.CS(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid?
The InChIKey is NYHMPIFMLYYACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO2.CH4O3S/c1-7(2)3-4-9-5(6)8;1-5(2,3)4/h3-4H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid?
2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid has a molecular weight of 247.70 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl carbonochloridate;methanesulfonic acid is sourced from PubChem (CID 174735571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).