3-hydroxybutane-1,2,3-trisulfonic acid

C4H10O10S3 — CID 91596496

IUPAC3-hydroxybutane-1,2,3-trisulfonic acid
SMILESCC(O)(C(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H10O10S3/c1-4(5,17(12,13)14)3(16(9,10)11)2-15(6,7)8/h3,5H,2H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyYWKGEZTVOKFNBD-UHFFFAOYSA-N
MW314.32 g/mol
LogP-2.27
Rot. Bonds5

About 3-hydroxybutane-1,2,3-trisulfonic acid

3-hydroxybutane-1,2,3-trisulfonic acid (PubChem CID 91596496) has the molecular formula C4H10O10S3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-hydroxybutane-1,2,3-trisulfonic acid.

Molecular Properties

Compound Name3-hydroxybutane-1,2,3-trisulfonic acid
PubChem CID91596496
Molecular FormulaC4H10O10S3
Molecular Weight314.32 g/mol
Exact Mass313.94
IUPAC Name3-hydroxybutane-1,2,3-trisulfonic acid
SMILESCC(O)(C(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H10O10S3/c1-4(5,17(12,13)14)3(16(9,10)11)2-15(6,7)8/h3,5H,2H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyYWKGEZTVOKFNBD-UHFFFAOYSA-N
XLogP-2.27
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 175150693
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CID 89052587
3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
CID 58692024
2,3-bis(sulfanyl)butane-1-sulfonic acid
CID 18953174
3-bromo-2-methylpropane-1-sulfonic acid
CID 173458122
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
CID 134470772
(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
CID 10562712
4,4-diacetamido-2-methylheptane-2,5-disulfonic acid
CID 57010025
2-ethylpropane-1,3-disulfonic acid
CID 58983775

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutane-1,2,3-trisulfonic acid?
The IUPAC name of 3-hydroxybutane-1,2,3-trisulfonic acid (CID 91596496) is 3-hydroxybutane-1,2,3-trisulfonic acid.
What is the SMILES notation for 3-hydroxybutane-1,2,3-trisulfonic acid?
The canonical SMILES for 3-hydroxybutane-1,2,3-trisulfonic acid is CC(O)(C(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-hydroxybutane-1,2,3-trisulfonic acid?
The InChIKey is YWKGEZTVOKFNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O10S3/c1-4(5,17(12,13)14)3(16(9,10)11)2-15(6,7)8/h3,5H,2H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14).
What are the key properties of 3-hydroxybutane-1,2,3-trisulfonic acid?
3-hydroxybutane-1,2,3-trisulfonic acid has a molecular weight of 314.32 g/mol, XLogP of -2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutane-1,2,3-trisulfonic acid is sourced from PubChem (CID 91596496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).