3-hydroxy-5-sulfobenzoic acid;dihydrate

C7H10O8S — CID 133109316

IUPAC3-hydroxy-5-sulfobenzoic acid;dihydrate
SMILESO.O.O=C(O)c1cc(O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C7H6O6S.2H2O/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13;;/h1-3,8H,(H,9,10)(H,11,12,13);2*1H2
InChIKeyPEPVCGQJMBYMJF-UHFFFAOYSA-N
MW254.22 g/mol
LogP-1.31
Rot. Bonds2

About 3-hydroxy-5-sulfobenzoic acid;dihydrate

3-hydroxy-5-sulfobenzoic acid;dihydrate (PubChem CID 133109316) has the molecular formula C7H10O8S and a molecular weight of 254.22 g/mol. Its IUPAC name is 3-hydroxy-5-sulfobenzoic acid;dihydrate.

Molecular Properties

Compound Name3-hydroxy-5-sulfobenzoic acid;dihydrate
PubChem CID133109316
Molecular FormulaC7H10O8S
Molecular Weight254.22 g/mol
Exact Mass254.01
IUPAC Name3-hydroxy-5-sulfobenzoic acid;dihydrate
SMILESO.O.O=C(O)c1cc(O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C7H6O6S.2H2O/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13;;/h1-3,8H,(H,9,10)(H,11,12,13);2*1H2
InChIKeyPEPVCGQJMBYMJF-UHFFFAOYSA-N
XLogP-1.31
TPSA174.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
3,5-dihydroxybenzoic acid
CID 66745884
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
CID 20514680
3-amino-5-hydroxybenzenesulfonic acid
CID 19969116
bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol
CID 68729740
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
CID 159433039
azane;3-hydroxy-5-methylbenzenesulfonic acid
CID 131888461
CID 87378552
CID 87378552
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
potassium;hydride;3-sulfobenzoic acid
CID 172995739

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-sulfobenzoic acid;dihydrate?
The IUPAC name of 3-hydroxy-5-sulfobenzoic acid;dihydrate (CID 133109316) is 3-hydroxy-5-sulfobenzoic acid;dihydrate.
What is the SMILES notation for 3-hydroxy-5-sulfobenzoic acid;dihydrate?
The canonical SMILES for 3-hydroxy-5-sulfobenzoic acid;dihydrate is O.O.O=C(O)c1cc(O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-hydroxy-5-sulfobenzoic acid;dihydrate?
The InChIKey is PEPVCGQJMBYMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.2H2O/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13;;/h1-3,8H,(H,9,10)(H,11,12,13);2*1H2.
What are the key properties of 3-hydroxy-5-sulfobenzoic acid;dihydrate?
3-hydroxy-5-sulfobenzoic acid;dihydrate has a molecular weight of 254.22 g/mol, XLogP of -1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-sulfobenzoic acid;dihydrate is sourced from PubChem (CID 133109316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).