2-(chloroamino)ethanesulfonic acid;hydrate

C2H8ClNO4S — CID 87268838

IUPAC2-(chloroamino)ethanesulfonic acid;hydrate
SMILESO.O=S(=O)(O)CCNCl
InChIInChI=1S/C2H6ClNO3S.H2O/c3-4-1-2-8(5,6)7;/h4H,1-2H2,(H,5,6,7);1H2
InChIKeyQNMOWPNDUACVEP-UHFFFAOYSA-N
MW177.61 g/mol
LogP-1.21
Rot. Bonds3

About 2-(chloroamino)ethanesulfonic acid;hydrate

2-(chloroamino)ethanesulfonic acid;hydrate (PubChem CID 87268838) has the molecular formula C2H8ClNO4S and a molecular weight of 177.61 g/mol. Its IUPAC name is 2-(chloroamino)ethanesulfonic acid;hydrate.

Molecular Properties

Compound Name2-(chloroamino)ethanesulfonic acid;hydrate
PubChem CID87268838
Molecular FormulaC2H8ClNO4S
Molecular Weight177.61 g/mol
Exact Mass176.99
IUPAC Name2-(chloroamino)ethanesulfonic acid;hydrate
SMILESO.O=S(=O)(O)CCNCl
InChIInChI=1S/C2H6ClNO3S.H2O/c3-4-1-2-8(5,6)7;/h4H,1-2H2,(H,5,6,7);1H2
InChIKeyQNMOWPNDUACVEP-UHFFFAOYSA-N
XLogP-1.21
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.61
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
CID 143011551
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
CID 87316940
CID 87316940
2-(carboxyamino)ethanesulfonic acid
CID 22476560
disodium;hydride;2-(methylamino)ethanesulfonic acid
CID 173271424
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
ethane-1,2-disulfonic acid;methane
CID 161397392
2-(thiocyanatoamino)ethanesulfonic acid
CID 149434490
pentane-1,5-disulfonic acid;hydrate
CID 133062445
CID 87664678
CID 87664678
2-(hydroperoxymethylamino)ethanesulfonic acid
CID 167099024
2-(carbamothioylamino)ethanesulfonic acid
CID 18341768

Frequently Asked Questions

What is the IUPAC name of 2-(chloroamino)ethanesulfonic acid;hydrate?
The IUPAC name of 2-(chloroamino)ethanesulfonic acid;hydrate (CID 87268838) is 2-(chloroamino)ethanesulfonic acid;hydrate.
What is the SMILES notation for 2-(chloroamino)ethanesulfonic acid;hydrate?
The canonical SMILES for 2-(chloroamino)ethanesulfonic acid;hydrate is O.O=S(=O)(O)CCNCl.
What is the InChIKey of 2-(chloroamino)ethanesulfonic acid;hydrate?
The InChIKey is QNMOWPNDUACVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6ClNO3S.H2O/c3-4-1-2-8(5,6)7;/h4H,1-2H2,(H,5,6,7);1H2.
What are the key properties of 2-(chloroamino)ethanesulfonic acid;hydrate?
2-(chloroamino)ethanesulfonic acid;hydrate has a molecular weight of 177.61 g/mol, XLogP of -1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)ethanesulfonic acid;hydrate is sourced from PubChem (CID 87268838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).