3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid

C15H14ClNO3S2 — CID 54547856

IUPAC3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1c2ccccc2Sc2cccc(Cl)c21
InChIInChI=1S/C15H14ClNO3S2/c16-11-5-3-8-14-15(11)17(9-4-10-22(18,19)20)12-6-1-2-7-13(12)21-14/h1-3,5-8H,4,9-10H2,(H,18,19,20)
InChIKeyZHUUKIJXPJLRMN-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.22
Rot. Bonds4

About 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid

3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid (PubChem CID 54547856) has the molecular formula C15H14ClNO3S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
PubChem CID54547856
Molecular FormulaC15H14ClNO3S2
Molecular Weight355.87 g/mol
Exact Mass355.01
IUPAC Name3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1c2ccccc2Sc2cccc(Cl)c21
InChIInChI=1S/C15H14ClNO3S2/c16-11-5-3-8-14-15(11)17(9-4-10-22(18,19)20)12-6-1-2-7-13(12)21-14/h1-3,5-8H,4,9-10H2,(H,18,19,20)
InChIKeyZHUUKIJXPJLRMN-UHFFFAOYSA-N
XLogP4.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54165102
3-(4-butylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54183187
3-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 5290271
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477
3-(4,6-dimethylphenothiazin-10-yl)propane-1-sulfonic acid
CID 139603670
3-(6-chloro-2-methylidene-1,3-benzothiazol-3-yl)propane-1-sulfonic acid
CID 59938970
3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3336304
10-(3-methylsulfonylsulfanylpropyl)phenothiazine
CID 71750044
sodium 6-phenothiazin-10-ylhexane-1-sulfonate
CID 57336662
N-(4-phenothiazin-10-ylbutyl)methanesulfonamide
CID 11078573
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
10-(3-chloropropyl)-2-methylsulfanylphenothiazin-1-ol
CID 69187919

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid (CID 54547856) is 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCN1c2ccccc2Sc2cccc(Cl)c21.
What is the InChIKey of 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid?
The InChIKey is ZHUUKIJXPJLRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S2/c16-11-5-3-8-14-15(11)17(9-4-10-22(18,19)20)12-6-1-2-7-13(12)21-14/h1-3,5-8H,4,9-10H2,(H,18,19,20).
What are the key properties of 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid?
3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid has a molecular weight of 355.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54547856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).