2,3,4-tris(hydroxymethyl)benzenesulfonic acid

C9H12O6S — CID 175355955

IUPAC2,3,4-tris(hydroxymethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C9H12O6S/c10-3-6-1-2-9(16(13,14)15)8(5-12)7(6)4-11/h1-2,10-12H,3-5H2,(H,13,14,15)
InChIKeyPJQSQADMTBQNGI-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.59
Rot. Bonds4

About 2,3,4-tris(hydroxymethyl)benzenesulfonic acid

2,3,4-tris(hydroxymethyl)benzenesulfonic acid (PubChem CID 175355955) has the molecular formula C9H12O6S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2,3,4-tris(hydroxymethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,4-tris(hydroxymethyl)benzenesulfonic acid
PubChem CID175355955
Molecular FormulaC9H12O6S
Molecular Weight248.26 g/mol
Exact Mass248.04
IUPAC Name2,3,4-tris(hydroxymethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C9H12O6S/c10-3-6-1-2-9(16(13,14)15)8(5-12)7(6)4-11/h1-2,10-12H,3-5H2,(H,13,14,15)
InChIKeyPJQSQADMTBQNGI-UHFFFAOYSA-N
XLogP-0.59
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid
CID 87773616
formaldehyde;2,3,4-tris(hydroxymethyl)phenol
CID 20553274
[2,3-bis(hydroxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenoxy]phenyl]methanol
CID 139982730
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
1-benzylnaphthalene-2-sulfonic acid
CID 20531531
CID 151517165
CID 151517165
2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
CID 173060595
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261
2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid
CID 141162587
8-(3-hydroxypropyl)quinoline-5-sulfonic acid
CID 151309738
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(hydroxymethyl)benzenesulfonic acid?
The IUPAC name of 2,3,4-tris(hydroxymethyl)benzenesulfonic acid (CID 175355955) is 2,3,4-tris(hydroxymethyl)benzenesulfonic acid.
What is the SMILES notation for 2,3,4-tris(hydroxymethyl)benzenesulfonic acid?
The canonical SMILES for 2,3,4-tris(hydroxymethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(CO)c(CO)c1CO.
What is the InChIKey of 2,3,4-tris(hydroxymethyl)benzenesulfonic acid?
The InChIKey is PJQSQADMTBQNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S/c10-3-6-1-2-9(16(13,14)15)8(5-12)7(6)4-11/h1-2,10-12H,3-5H2,(H,13,14,15).
What are the key properties of 2,3,4-tris(hydroxymethyl)benzenesulfonic acid?
2,3,4-tris(hydroxymethyl)benzenesulfonic acid has a molecular weight of 248.26 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(hydroxymethyl)benzenesulfonic acid is sourced from PubChem (CID 175355955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).