2-hydroxy-3,5-disulfobenzoic acid

C7H6O9S2 — CID 23422677

IUPAC2-hydroxy-3,5-disulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H6O9S2/c8-6-4(7(9)10)1-3(17(11,12)13)2-5(6)18(14,15)16/h1-2,8H,(H,9,10)(H,11,12,13)(H,14,15,16)
InChIKeyZNPFTBFMCCMMJJ-UHFFFAOYSA-N
MW298.25 g/mol
LogP-0.42
Rot. Bonds3

About 2-hydroxy-3,5-disulfobenzoic acid

2-hydroxy-3,5-disulfobenzoic acid (PubChem CID 23422677) has the molecular formula C7H6O9S2 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-hydroxy-3,5-disulfobenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3,5-disulfobenzoic acid
PubChem CID23422677
Molecular FormulaC7H6O9S2
Molecular Weight298.25 g/mol
Exact Mass297.95
IUPAC Name2-hydroxy-3,5-disulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H6O9S2/c8-6-4(7(9)10)1-3(17(11,12)13)2-5(6)18(14,15)16/h1-2,8H,(H,9,10)(H,11,12,13)(H,14,15,16)
InChIKeyZNPFTBFMCCMMJJ-UHFFFAOYSA-N
XLogP-0.42
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-hydroxy-3-sulfobenzoic acid;azane
CID 88831119
3,5-bis(chlorosulfonyl)-2-hydroxybenzoic acid
CID 13026920
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
3-hydroxy-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
CID 5250962
3-[[4,6-bis[(3-carboxy-2-hydroxy-5-sulfophenyl)imino]-1,3,5-triazinan-2-ylidene]amino]-2-hydroxy-5-sulfobenzoic acid
CID 136708887
calcium;hydride;2-hydroxy-3-sulfobenzoic acid
CID 173091551
2-iodylbenzene-1,3,5-trisulfonic acid
CID 23357595
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid
CID 139959851
5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid
CID 53424613
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5-disulfobenzoic acid?
The IUPAC name of 2-hydroxy-3,5-disulfobenzoic acid (CID 23422677) is 2-hydroxy-3,5-disulfobenzoic acid.
What is the SMILES notation for 2-hydroxy-3,5-disulfobenzoic acid?
The canonical SMILES for 2-hydroxy-3,5-disulfobenzoic acid is O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3,5-disulfobenzoic acid?
The InChIKey is ZNPFTBFMCCMMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O9S2/c8-6-4(7(9)10)1-3(17(11,12)13)2-5(6)18(14,15)16/h1-2,8H,(H,9,10)(H,11,12,13)(H,14,15,16).
What are the key properties of 2-hydroxy-3,5-disulfobenzoic acid?
2-hydroxy-3,5-disulfobenzoic acid has a molecular weight of 298.25 g/mol, XLogP of -0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5-disulfobenzoic acid is sourced from PubChem (CID 23422677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).