2-(chloroamino)ethanesulfonic acid

C4H12Cl2N2O6S2 — CID 143011551

IUPAC2-(chloroamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCl.O=S(=O)(O)CCNCl
InChIInChI=1S/2C2H6ClNO3S/c2*3-4-1-2-8(5,6)7/h2*4H,1-2H2,(H,5,6,7)
InChIKeyWEOKHANPLNMHMF-UHFFFAOYSA-N
MW319.19 g/mol
LogP-0.76
Rot. Bonds6

About 2-(chloroamino)ethanesulfonic acid

2-(chloroamino)ethanesulfonic acid (PubChem CID 143011551) has the molecular formula C4H12Cl2N2O6S2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-(chloroamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(chloroamino)ethanesulfonic acid
PubChem CID143011551
Molecular FormulaC4H12Cl2N2O6S2
Molecular Weight319.19 g/mol
Exact Mass317.95
IUPAC Name2-(chloroamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCl.O=S(=O)(O)CCNCl
InChIInChI=1S/2C2H6ClNO3S/c2*3-4-1-2-8(5,6)7/h2*4H,1-2H2,(H,5,6,7)
InChIKeyWEOKHANPLNMHMF-UHFFFAOYSA-N
XLogP-0.76
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(chloroamino)ethanesulfonic acid;hydrate
CID 87268838
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
CID 87316940
CID 87316940
2-(carboxyamino)ethanesulfonic acid
CID 22476560
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
disodium;hydride;2-(methylamino)ethanesulfonic acid
CID 173271424
ethane-1,2-disulfonic acid;methane
CID 161397392
CID 87664678
CID 87664678
2-(dithiocarboxyamino)ethanesulfonic acid
CID 3037748
2-(carbamothioylamino)ethanesulfonic acid
CID 18341768
2-(hydroperoxymethylamino)ethanesulfonic acid
CID 167099024
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207

Frequently Asked Questions

What is the IUPAC name of 2-(chloroamino)ethanesulfonic acid?
The IUPAC name of 2-(chloroamino)ethanesulfonic acid (CID 143011551) is 2-(chloroamino)ethanesulfonic acid.
What is the SMILES notation for 2-(chloroamino)ethanesulfonic acid?
The canonical SMILES for 2-(chloroamino)ethanesulfonic acid is O=S(=O)(O)CCNCl.O=S(=O)(O)CCNCl.
What is the InChIKey of 2-(chloroamino)ethanesulfonic acid?
The InChIKey is WEOKHANPLNMHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H6ClNO3S/c2*3-4-1-2-8(5,6)7/h2*4H,1-2H2,(H,5,6,7).
What are the key properties of 2-(chloroamino)ethanesulfonic acid?
2-(chloroamino)ethanesulfonic acid has a molecular weight of 319.19 g/mol, XLogP of -0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)ethanesulfonic acid is sourced from PubChem (CID 143011551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).