2-hydroxy-5-sulfobenzoic acid;hydrate

C7H8O7S — CID 665025

IUPAC2-hydroxy-5-sulfobenzoic acid;hydrate
SMILESO.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H6O6S.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1H2
InChIKeyPAUDQWJTTVPGHZ-UHFFFAOYSA-N
MW236.20 g/mol
LogP-0.49
Rot. Bonds2

About 2-hydroxy-5-sulfobenzoic acid;hydrate

2-hydroxy-5-sulfobenzoic acid;hydrate (PubChem CID 665025) has the molecular formula C7H8O7S and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-hydroxy-5-sulfobenzoic acid;hydrate.

Molecular Properties

Compound Name2-hydroxy-5-sulfobenzoic acid;hydrate
PubChem CID665025
Molecular FormulaC7H8O7S
Molecular Weight236.20 g/mol
Exact Mass236.00
IUPAC Name2-hydroxy-5-sulfobenzoic acid;hydrate
SMILESO.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H6O6S.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1H2
InChIKeyPAUDQWJTTVPGHZ-UHFFFAOYSA-N
XLogP-0.49
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 5-0.49
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-sulfobenzoic acid;hydrate?
The IUPAC name of 2-hydroxy-5-sulfobenzoic acid;hydrate (CID 665025) is 2-hydroxy-5-sulfobenzoic acid;hydrate.
What is the SMILES notation for 2-hydroxy-5-sulfobenzoic acid;hydrate?
The canonical SMILES for 2-hydroxy-5-sulfobenzoic acid;hydrate is O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 2-hydroxy-5-sulfobenzoic acid;hydrate?
The InChIKey is PAUDQWJTTVPGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1H2.
What are the key properties of 2-hydroxy-5-sulfobenzoic acid;hydrate?
2-hydroxy-5-sulfobenzoic acid;hydrate has a molecular weight of 236.20 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-sulfobenzoic acid;hydrate is sourced from PubChem (CID 665025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).