sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate

C17H16NNaO3S2 — CID 139603623

IUPACsodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate
SMILESC=Cc1ccc2c(c1)N(CCCS(=O)(=O)[O-])c1ccccc1S2.[Na+]
InChIInChI=1S/C17H17NO3S2.Na/c1-2-13-8-9-17-15(12-13)18(10-5-11-23(19,20)21)14-6-3-4-7-16(14)22-17;/h2-4,6-9,12H,1,5,10-11H2,(H,19,20,21);/q;+1/p-1
InChIKeyIQADOXRRTUEUMX-UHFFFAOYSA-M
MW369.44 g/mol
LogP0.87
Rot. Bonds5

About sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate

sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate (PubChem CID 139603623) has the molecular formula C17H16NNaO3S2 and a molecular weight of 369.44 g/mol. Its IUPAC name is sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate
PubChem CID139603623
Molecular FormulaC17H16NNaO3S2
Molecular Weight369.44 g/mol
Exact Mass369.05
IUPAC Namesodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate
SMILESC=Cc1ccc2c(c1)N(CCCS(=O)(=O)[O-])c1ccccc1S2.[Na+]
InChIInChI=1S/C17H17NO3S2.Na/c1-2-13-8-9-17-15(12-13)18(10-5-11-23(19,20)21)14-6-3-4-7-16(14)22-17;/h2-4,6-9,12H,1,5,10-11H2,(H,19,20,21);/q;+1/p-1
InChIKeyIQADOXRRTUEUMX-UHFFFAOYSA-M
XLogP0.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 6-phenothiazin-10-ylhexane-1-sulfonate
CID 57336662
sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
CID 139603653
10-[2-(3-ethenylphenyl)ethyl]phenothiazine
CID 90842079
3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 11871459
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126
disodium;2-[(5E)-4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 155970345
2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 3728066
sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate
CID 23686165
3-(2-chlorophenothiazin-10-yl)-N,N-bis(prop-2-enyl)propan-1-amine
CID 110174342
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
10-(3-methylsulfonylsulfanylpropyl)phenothiazine
CID 71750044

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate?
The IUPAC name of sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate (CID 139603623) is sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate?
The canonical SMILES for sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate is C=Cc1ccc2c(c1)N(CCCS(=O)(=O)[O-])c1ccccc1S2.[Na+].
What is the InChIKey of sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate?
The InChIKey is IQADOXRRTUEUMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO3S2.Na/c1-2-13-8-9-17-15(12-13)18(10-5-11-23(19,20)21)14-6-3-4-7-16(14)22-17;/h2-4,6-9,12H,1,5,10-11H2,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate?
sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate has a molecular weight of 369.44 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate is sourced from PubChem (CID 139603623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).