3-formyl-10-methylphenothiazine-1-sulfonic acid

C14H11NO4S2 — CID 154312255

IUPAC3-formyl-10-methylphenothiazine-1-sulfonic acid
SMILESCN1c2ccccc2Sc2cc(C=O)cc(S(=O)(=O)O)c21
InChIInChI=1S/C14H11NO4S2/c1-15-10-4-2-3-5-11(10)20-12-6-9(8-16)7-13(14(12)15)21(17,18)19/h2-8H,1H3,(H,17,18,19)
InChIKeyHYPBUKHIWPHLBO-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.98
Rot. Bonds2

About 3-formyl-10-methylphenothiazine-1-sulfonic acid

3-formyl-10-methylphenothiazine-1-sulfonic acid (PubChem CID 154312255) has the molecular formula C14H11NO4S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-formyl-10-methylphenothiazine-1-sulfonic acid.

Molecular Properties

Compound Name3-formyl-10-methylphenothiazine-1-sulfonic acid
PubChem CID154312255
Molecular FormulaC14H11NO4S2
Molecular Weight321.38 g/mol
Exact Mass321.01
IUPAC Name3-formyl-10-methylphenothiazine-1-sulfonic acid
SMILESCN1c2ccccc2Sc2cc(C=O)cc(S(=O)(=O)O)c21
InChIInChI=1S/C14H11NO4S2/c1-15-10-4-2-3-5-11(10)20-12-6-9(8-16)7-13(14(12)15)21(17,18)19/h2-8H,1H3,(H,17,18,19)
InChIKeyHYPBUKHIWPHLBO-UHFFFAOYSA-N
XLogP2.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-10-methylphenothiazine-1-sulfonic acid?
The IUPAC name of 3-formyl-10-methylphenothiazine-1-sulfonic acid (CID 154312255) is 3-formyl-10-methylphenothiazine-1-sulfonic acid.
What is the SMILES notation for 3-formyl-10-methylphenothiazine-1-sulfonic acid?
The canonical SMILES for 3-formyl-10-methylphenothiazine-1-sulfonic acid is CN1c2ccccc2Sc2cc(C=O)cc(S(=O)(=O)O)c21.
What is the InChIKey of 3-formyl-10-methylphenothiazine-1-sulfonic acid?
The InChIKey is HYPBUKHIWPHLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S2/c1-15-10-4-2-3-5-11(10)20-12-6-9(8-16)7-13(14(12)15)21(17,18)19/h2-8H,1H3,(H,17,18,19).
What are the key properties of 3-formyl-10-methylphenothiazine-1-sulfonic acid?
3-formyl-10-methylphenothiazine-1-sulfonic acid has a molecular weight of 321.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-10-methylphenothiazine-1-sulfonic acid is sourced from PubChem (CID 154312255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).