(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid

C7H8O6S — CID 23516386

IUPAC(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H8O6S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7-10H,(H,11,12,13)
InChIKeyIKVJKXGKNZALCI-UHFFFAOYSA-N
MW220.20 g/mol
LogP-0.02
Rot. Bonds2

About (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid

(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid (PubChem CID 23516386) has the molecular formula C7H8O6S and a molecular weight of 220.20 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid
PubChem CID23516386
Molecular FormulaC7H8O6S
Molecular Weight220.20 g/mol
Exact Mass220.00
IUPAC Name(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H8O6S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7-10H,(H,11,12,13)
InChIKeyIKVJKXGKNZALCI-UHFFFAOYSA-N
XLogP-0.02
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
CID 67900579
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid
CID 103574107
(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid
CID 103574297
(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde
CID 90657292
hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
CID 4161166
(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
CID 40592817
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
CID 58060681
2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde
CID 90134025
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
CID 6921839
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid?
The IUPAC name of (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid (CID 23516386) is (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid?
The canonical SMILES for (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid is O=S(=O)(O)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid?
The InChIKey is IKVJKXGKNZALCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7-10H,(H,11,12,13).
What are the key properties of (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid?
(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid has a molecular weight of 220.20 g/mol, XLogP of -0.02, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 23516386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).