2-(dihydroxyamino)butane-1-sulfonic acid

C4H11NO5S — CID 139659602

IUPAC2-(dihydroxyamino)butane-1-sulfonic acid
SMILESCCC(CS(=O)(=O)O)N(O)O
InChIInChI=1S/C4H11NO5S/c1-2-4(5(6)7)3-11(8,9)10/h4,6-7H,2-3H2,1H3,(H,8,9,10)
InChIKeyRJCDUGHUPBMYGL-UHFFFAOYSA-N
MW185.20 g/mol
LogP-0.27
Rot. Bonds4

About 2-(dihydroxyamino)butane-1-sulfonic acid

2-(dihydroxyamino)butane-1-sulfonic acid (PubChem CID 139659602) has the molecular formula C4H11NO5S and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-(dihydroxyamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name2-(dihydroxyamino)butane-1-sulfonic acid
PubChem CID139659602
Molecular FormulaC4H11NO5S
Molecular Weight185.20 g/mol
Exact Mass185.04
IUPAC Name2-(dihydroxyamino)butane-1-sulfonic acid
SMILESCCC(CS(=O)(=O)O)N(O)O
InChIInChI=1S/C4H11NO5S/c1-2-4(5(6)7)3-11(8,9)10/h4,6-7H,2-3H2,1H3,(H,8,9,10)
InChIKeyRJCDUGHUPBMYGL-UHFFFAOYSA-N
XLogP-0.27
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
2-ethylpropane-1,3-disulfonic acid
CID 58983775
pentan-3-yl(propan-2-yl)sulfamic acid
CID 156663474
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid
CID 141277036
[hexan-3-yl(methyl)amino]methanesulfonic acid
CID 89376589
2-(2-methylbutanoyloxy)propane-1,3-disulfonic acid
CID 89351312
cobalt;ethanesulfonic acid
CID 162463828
ethanesulfonic acid;zinc
CID 87105443
ethanesulfonic acid;hexahydrofluoride
CID 174503180
2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
CID 87128526
2-[hexan-3-yl(methyl)amino]ethanesulfonic acid
CID 142409189
azane;2-(dimethylamino)heptane-1-sulfonic acid;prop-1-ene
CID 174911626

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)butane-1-sulfonic acid?
The IUPAC name of 2-(dihydroxyamino)butane-1-sulfonic acid (CID 139659602) is 2-(dihydroxyamino)butane-1-sulfonic acid.
What is the SMILES notation for 2-(dihydroxyamino)butane-1-sulfonic acid?
The canonical SMILES for 2-(dihydroxyamino)butane-1-sulfonic acid is CCC(CS(=O)(=O)O)N(O)O.
What is the InChIKey of 2-(dihydroxyamino)butane-1-sulfonic acid?
The InChIKey is RJCDUGHUPBMYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO5S/c1-2-4(5(6)7)3-11(8,9)10/h4,6-7H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 2-(dihydroxyamino)butane-1-sulfonic acid?
2-(dihydroxyamino)butane-1-sulfonic acid has a molecular weight of 185.20 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxyamino)butane-1-sulfonic acid is sourced from PubChem (CID 139659602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).