4-hydroxy-2-methylbenzene-1,3-disulfonic acid

C7H8O7S2 — CID 19033611

IUPAC4-hydroxy-2-methylbenzene-1,3-disulfonic acid
SMILESCc1c(S(=O)(=O)O)ccc(O)c1S(=O)(=O)O
InChIInChI=1S/C7H8O7S2/c1-4-6(15(9,10)11)3-2-5(8)7(4)16(12,13)14/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyCILNYPPYKXPAJV-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.19
Rot. Bonds2

About 4-hydroxy-2-methylbenzene-1,3-disulfonic acid

4-hydroxy-2-methylbenzene-1,3-disulfonic acid (PubChem CID 19033611) has the molecular formula C7H8O7S2 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-hydroxy-2-methylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-2-methylbenzene-1,3-disulfonic acid
PubChem CID19033611
Molecular FormulaC7H8O7S2
Molecular Weight268.27 g/mol
Exact Mass267.97
IUPAC Name4-hydroxy-2-methylbenzene-1,3-disulfonic acid
SMILESCc1c(S(=O)(=O)O)ccc(O)c1S(=O)(=O)O
InChIInChI=1S/C7H8O7S2/c1-4-6(15(9,10)11)3-2-5(8)7(4)16(12,13)14/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14)
InChIKeyCILNYPPYKXPAJV-UHFFFAOYSA-N
XLogP0.19
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
CID 174875522
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
2-methyl-3-methylsulfonylbenzene-1,4-diol
CID 130033370
2-hydroxynaphthalene-1,5-disulfonic acid
CID 19366260
3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid
CID 175140934
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
4-cyano-2,3-dimethylbenzenesulfonic acid
CID 171775492
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid
CID 141403492
CID 173308144
CID 173308144

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylbenzene-1,3-disulfonic acid?
The IUPAC name of 4-hydroxy-2-methylbenzene-1,3-disulfonic acid (CID 19033611) is 4-hydroxy-2-methylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-hydroxy-2-methylbenzene-1,3-disulfonic acid?
The canonical SMILES for 4-hydroxy-2-methylbenzene-1,3-disulfonic acid is Cc1c(S(=O)(=O)O)ccc(O)c1S(=O)(=O)O.
What is the InChIKey of 4-hydroxy-2-methylbenzene-1,3-disulfonic acid?
The InChIKey is CILNYPPYKXPAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O7S2/c1-4-6(15(9,10)11)3-2-5(8)7(4)16(12,13)14/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14).
What are the key properties of 4-hydroxy-2-methylbenzene-1,3-disulfonic acid?
4-hydroxy-2-methylbenzene-1,3-disulfonic acid has a molecular weight of 268.27 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 19033611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).