azane;3-hydroxy-5-methylbenzenesulfonic acid

C7H11NO4S — CID 131888461

IUPACazane;3-hydroxy-5-methylbenzenesulfonic acid
SMILESCc1cc(O)cc(S(=O)(=O)O)c1.N
InChIInChI=1S/C7H8O4S.H3N/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);1H3
InChIKeyMEEPLHRCZWVNGD-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.11
Rot. Bonds1

About azane;3-hydroxy-5-methylbenzenesulfonic acid

azane;3-hydroxy-5-methylbenzenesulfonic acid (PubChem CID 131888461) has the molecular formula C7H11NO4S and a molecular weight of 205.24 g/mol. Its IUPAC name is azane;3-hydroxy-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;3-hydroxy-5-methylbenzenesulfonic acid
PubChem CID131888461
Molecular FormulaC7H11NO4S
Molecular Weight205.24 g/mol
Exact Mass205.04
IUPAC Nameazane;3-hydroxy-5-methylbenzenesulfonic acid
SMILESCc1cc(O)cc(S(=O)(=O)O)c1.N
InChIInChI=1S/C7H8O4S.H3N/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);1H3
InChIKeyMEEPLHRCZWVNGD-UHFFFAOYSA-N
XLogP1.11
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.11
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 azane;3-hydroxy-5-methylbenzenesulfonic acid?
The IUPAC name of azane;3-hydroxy-5-methylbenzenesulfonic acid (CID 131888461) is azane;3-hydroxy-5-methylbenzenesulfonic acid.
What is the SMILES notation for azane;3-hydroxy-5-methylbenzenesulfonic acid?
The canonical SMILES for azane;3-hydroxy-5-methylbenzenesulfonic acid is Cc1cc(O)cc(S(=O)(=O)O)c1.N.
What is the InChIKey of azane;3-hydroxy-5-methylbenzenesulfonic acid?
The InChIKey is MEEPLHRCZWVNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.H3N/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);1H3.
What are the key properties of azane;3-hydroxy-5-methylbenzenesulfonic acid?
azane;3-hydroxy-5-methylbenzenesulfonic acid has a molecular weight of 205.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-hydroxy-5-methylbenzenesulfonic acid is sourced from PubChem (CID 131888461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).