3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate

C12H15N3O7S — CID 139059675

IUPAC3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate
SMILESNc1cccc(N)[nH+]1.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.C5H7N3.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;6-4-2-1-3-5(7)8-4;/h1-3,8H,(H,9,10)(H,11,12,13);1-3H,(H4,6,7,8);1H2
InChIKeyUGHCMVBKFYTZFJ-UHFFFAOYSA-N
MW345.33 g/mol
LogP-1.17
Rot. Bonds2

About 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate

3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate (PubChem CID 139059675) has the molecular formula C12H15N3O7S and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate
PubChem CID139059675
Molecular FormulaC12H15N3O7S
Molecular Weight345.33 g/mol
Exact Mass345.06
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate
SMILESNc1cccc(N)[nH+]1.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.C5H7N3.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;6-4-2-1-3-5(7)8-4;/h1-3,8H,(H,9,10)(H,11,12,13);1-3H,(H4,6,7,8);1H2
InChIKeyUGHCMVBKFYTZFJ-UHFFFAOYSA-N
XLogP-1.17
TPSA212.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate (CID 139059675) is 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate is Nc1cccc(N)[nH+]1.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate?
The InChIKey is UGHCMVBKFYTZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C5H7N3.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;6-4-2-1-3-5(7)8-4;/h1-3,8H,(H,9,10)(H,11,12,13);1-3H,(H4,6,7,8);1H2.
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate?
3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate has a molecular weight of 345.33 g/mol, XLogP of -1.17, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-2,6-diamine;hydrate is sourced from PubChem (CID 139059675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).