10H-phenothiazin-1-yl propane-1-sulfonate

C15H15NO3S2 — CID 91514583

IUPAC10H-phenothiazin-1-yl propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc2c1Nc1ccccc1S2
InChIInChI=1S/C15H15NO3S2/c1-2-10-21(17,18)19-12-7-5-9-14-15(12)16-11-6-3-4-8-13(11)20-14/h3-9,16H,2,10H2,1H3
InChIKeyKZJAPWBXQUHTJM-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.01
Rot. Bonds4

About 10H-phenothiazin-1-yl propane-1-sulfonate

10H-phenothiazin-1-yl propane-1-sulfonate (PubChem CID 91514583) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 10H-phenothiazin-1-yl propane-1-sulfonate.

Molecular Properties

Compound Name10H-phenothiazin-1-yl propane-1-sulfonate
PubChem CID91514583
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name10H-phenothiazin-1-yl propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc2c1Nc1ccccc1S2
InChIInChI=1S/C15H15NO3S2/c1-2-10-21(17,18)19-12-7-5-9-14-15(12)16-11-6-3-4-8-13(11)20-14/h3-9,16H,2,10H2,1H3
InChIKeyKZJAPWBXQUHTJM-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10H-phenothiazin-1-yl propane-1-sulfonate?
The IUPAC name of 10H-phenothiazin-1-yl propane-1-sulfonate (CID 91514583) is 10H-phenothiazin-1-yl propane-1-sulfonate.
What is the SMILES notation for 10H-phenothiazin-1-yl propane-1-sulfonate?
The canonical SMILES for 10H-phenothiazin-1-yl propane-1-sulfonate is CCCS(=O)(=O)Oc1cccc2c1Nc1ccccc1S2.
What is the InChIKey of 10H-phenothiazin-1-yl propane-1-sulfonate?
The InChIKey is KZJAPWBXQUHTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-2-10-21(17,18)19-12-7-5-9-14-15(12)16-11-6-3-4-8-13(11)20-14/h3-9,16H,2,10H2,1H3.
What are the key properties of 10H-phenothiazin-1-yl propane-1-sulfonate?
10H-phenothiazin-1-yl propane-1-sulfonate has a molecular weight of 321.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-phenothiazin-1-yl propane-1-sulfonate is sourced from PubChem (CID 91514583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).