3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate

C23H19NO7S2-2 — CID 140674494

IUPAC3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc(-c2nc3ccccc3c3cc(CS(=O)(=O)[O-])ccc23)cc1
InChIInChI=1S/C23H21NO7S2/c25-32(26,27)13-3-12-31-18-9-7-17(8-10-18)23-20-11-6-16(15-33(28,29)30)14-21(20)19-4-1-2-5-22(19)24-23/h1-2,4-11,14H,3,12-13,15H2,(H,25,26,27)(H,28,29,30)/p-2
InChIKeyVAJVLCOLMVFJNE-UHFFFAOYSA-L
MW485.54 g/mol
LogP3.41
Rot. Bonds8

About 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate

3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate (PubChem CID 140674494) has the molecular formula C23H19NO7S2-2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate
PubChem CID140674494
Molecular FormulaC23H19NO7S2-2
Molecular Weight485.54 g/mol
Exact Mass485.06
IUPAC Name3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc(-c2nc3ccccc3c3cc(CS(=O)(=O)[O-])ccc23)cc1
InChIInChI=1S/C23H21NO7S2/c25-32(26,27)13-3-12-31-18-9-7-17(8-10-18)23-20-11-6-16(15-33(28,29)30)14-21(20)19-4-1-2-5-22(19)24-23/h1-2,4-11,14H,3,12-13,15H2,(H,25,26,27)(H,28,29,30)/p-2
InChIKeyVAJVLCOLMVFJNE-UHFFFAOYSA-L
XLogP3.41
TPSA136.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate
CID 140622631
3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate
CID 126516361
3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid
CID 126604496
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
(4-phenanthridin-6-ylphenyl)methanamine
CID 174909278
tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate
CID 102098849
disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate
CID 101449610
3-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 4134698
6-phenylphenanthridine-8-sulfonic acid
CID 88948296
2-(4-butoxyphenyl)quinolin-4-amine
CID 95493431
3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate
CID 140669464

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate?
The IUPAC name of 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate (CID 140674494) is 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate.
What is the SMILES notation for 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate?
The canonical SMILES for 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate is O=S(=O)([O-])CCCOc1ccc(-c2nc3ccccc3c3cc(CS(=O)(=O)[O-])ccc23)cc1.
What is the InChIKey of 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate?
The InChIKey is VAJVLCOLMVFJNE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21NO7S2/c25-32(26,27)13-3-12-31-18-9-7-17(8-10-18)23-20-11-6-16(15-33(28,29)30)14-21(20)19-4-1-2-5-22(19)24-23/h1-2,4-11,14H,3,12-13,15H2,(H,25,26,27)(H,28,29,30)/p-2.
What are the key properties of 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate?
3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate has a molecular weight of 485.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 140674494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).