2-hydroxy-5-sulfobenzoic acid;dihydrate

C7H10O8S — CID 2723734

IUPAC2-hydroxy-5-sulfobenzoic acid;dihydrate
SMILESO.O.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H6O6S.2H2O/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);2*1H2
InChIKeyBHDKTFQBRFWJKR-UHFFFAOYSA-N
MW254.22 g/mol
LogP-1.31
Rot. Bonds2

About 2-hydroxy-5-sulfobenzoic acid;dihydrate

2-hydroxy-5-sulfobenzoic acid;dihydrate (PubChem CID 2723734) has the molecular formula C7H10O8S and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-hydroxy-5-sulfobenzoic acid;dihydrate.

Molecular Properties

Compound Name2-hydroxy-5-sulfobenzoic acid;dihydrate
PubChem CID2723734
Molecular FormulaC7H10O8S
Molecular Weight254.22 g/mol
Exact Mass254.01
IUPAC Name2-hydroxy-5-sulfobenzoic acid;dihydrate
SMILESO.O.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H6O6S.2H2O/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);2*1H2
InChIKeyBHDKTFQBRFWJKR-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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-sulfobenzoic acid;dihydrate?
The IUPAC name of 2-hydroxy-5-sulfobenzoic acid;dihydrate (CID 2723734) is 2-hydroxy-5-sulfobenzoic acid;dihydrate.
What is the SMILES notation for 2-hydroxy-5-sulfobenzoic acid;dihydrate?
The canonical SMILES for 2-hydroxy-5-sulfobenzoic acid;dihydrate is O.O.O=C(O)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 2-hydroxy-5-sulfobenzoic acid;dihydrate?
The InChIKey is BHDKTFQBRFWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.2H2O/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);2*1H2.
What are the key properties of 2-hydroxy-5-sulfobenzoic acid;dihydrate?
2-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 2-hydroxy-5-sulfobenzoic acid;dihydrate is sourced from PubChem (CID 2723734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).