2-hydroxyethanesulfonic acid;isocyanic acid

C3H7NO5S — CID 159735237

IUPAC2-hydroxyethanesulfonic acid;isocyanic acid
SMILESN=C=O.O=S(=O)(O)CCO
InChIInChI=1S/C2H6O4S.CHNO/c3-1-2-7(4,5)6;2-1-3/h3H,1-2H2,(H,4,5,6);2H
InChIKeyNBTGWSIZYMVBSG-UHFFFAOYSA-N
MW169.16 g/mol
LogP-1.23
Rot. Bonds2

About 2-hydroxyethanesulfonic acid;isocyanic acid

2-hydroxyethanesulfonic acid;isocyanic acid (PubChem CID 159735237) has the molecular formula C3H7NO5S and a molecular weight of 169.16 g/mol. Its IUPAC name is 2-hydroxyethanesulfonic acid;isocyanic acid.

Molecular Properties

Compound Name2-hydroxyethanesulfonic acid;isocyanic acid
PubChem CID159735237
Molecular FormulaC3H7NO5S
Molecular Weight169.16 g/mol
Exact Mass169.00
IUPAC Name2-hydroxyethanesulfonic acid;isocyanic acid
SMILESN=C=O.O=S(=O)(O)CCO
InChIInChI=1S/C2H6O4S.CHNO/c3-1-2-7(4,5)6;2-1-3/h3H,1-2H2,(H,4,5,6);2H
InChIKeyNBTGWSIZYMVBSG-UHFFFAOYSA-N
XLogP-1.23
TPSA115.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethanesulfonic acid;silver
CID 87209091
lithium;hydride;2-hydroxyethanesulfonic acid
CID 173041120
sodium;carbanide;2-hydroxyethanesulfonic acid
CID 134208843
sodium;hydride;2-hydroxyethanesulfonic acid
CID 173006152
sodium;2-hydroxyethanesulfonic acid;methanamine
CID 175372876
acetamide;2-hydroxyethanesulfonic acid
CID 174595105
isocyanic acid;sulfurofluoridic acid
CID 175003090
CID 175797293
CID 175797293
ethane-1,2-disulfonic acid;methane
CID 161397392
isocyanic acid;propan-1-ol
CID 172714127
isocyanic acid;octane-1,8-diol
CID 172819685
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanesulfonic acid;isocyanic acid?
The IUPAC name of 2-hydroxyethanesulfonic acid;isocyanic acid (CID 159735237) is 2-hydroxyethanesulfonic acid;isocyanic acid.
What is the SMILES notation for 2-hydroxyethanesulfonic acid;isocyanic acid?
The canonical SMILES for 2-hydroxyethanesulfonic acid;isocyanic acid is N=C=O.O=S(=O)(O)CCO.
What is the InChIKey of 2-hydroxyethanesulfonic acid;isocyanic acid?
The InChIKey is NBTGWSIZYMVBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S.CHNO/c3-1-2-7(4,5)6;2-1-3/h3H,1-2H2,(H,4,5,6);2H.
What are the key properties of 2-hydroxyethanesulfonic acid;isocyanic acid?
2-hydroxyethanesulfonic acid;isocyanic acid has a molecular weight of 169.16 g/mol, XLogP of -1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanesulfonic acid;isocyanic acid is sourced from PubChem (CID 159735237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).