[4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate

C21H15NO6S2-2 — CID 140622631

IUPAC[4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate
SMILESO=S(=O)([O-])Cc1ccc(-c2nc3ccccc3c3ccc(CS(=O)(=O)[O-])cc23)cc1
InChIInChI=1S/C21H17NO6S2/c23-29(24,25)12-14-5-8-16(9-6-14)21-19-11-15(13-30(26,27)28)7-10-17(19)18-3-1-2-4-20(18)22-21/h1-11H,12-13H2,(H,23,24,25)(H,26,27,28)/p-2
InChIKeyXDHKJVYRZTXKKS-UHFFFAOYSA-L
MW441.49 g/mol
LogP3.15
Rot. Bonds5

About [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate

[4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate (PubChem CID 140622631) has the molecular formula C21H15NO6S2-2 and a molecular weight of 441.49 g/mol. Its IUPAC name is [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate.

Molecular Properties

Compound Name[4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate
PubChem CID140622631
Molecular FormulaC21H15NO6S2-2
Molecular Weight441.49 g/mol
Exact Mass441.04
IUPAC Name[4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate
SMILESO=S(=O)([O-])Cc1ccc(-c2nc3ccccc3c3ccc(CS(=O)(=O)[O-])cc23)cc1
InChIInChI=1S/C21H17NO6S2/c23-29(24,25)12-14-5-8-16(9-6-14)21-19-11-15(13-30(26,27)28)7-10-17(19)18-3-1-2-4-20(18)22-21/h1-11H,12-13H2,(H,23,24,25)(H,26,27,28)/p-2
InChIKeyXDHKJVYRZTXKKS-UHFFFAOYSA-L
XLogP3.15
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate
CID 140674494
6-phenylphenanthridine-8-sulfonic acid
CID 88948296
(4-phenanthridin-6-ylphenyl)methanamine
CID 174909278
cerium(3+);phenylmethanesulfonate
CID 141496553
6-(4-methylphenyl)phenanthridine
CID 10707098
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-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
CID 59799728
18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 118546466
6-(3,5-dimethylphenyl)phenanthridine
CID 122398560
6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine
CID 155792797
6-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenanthridine
CID 58323745

Frequently Asked Questions

What is the IUPAC name of [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate?
The IUPAC name of [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate (CID 140622631) is [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate.
What is the SMILES notation for [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate?
The canonical SMILES for [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate is O=S(=O)([O-])Cc1ccc(-c2nc3ccccc3c3ccc(CS(=O)(=O)[O-])cc23)cc1.
What is the InChIKey of [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate?
The InChIKey is XDHKJVYRZTXKKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H17NO6S2/c23-29(24,25)12-14-5-8-16(9-6-14)21-19-11-15(13-30(26,27)28)7-10-17(19)18-3-1-2-4-20(18)22-21/h1-11H,12-13H2,(H,23,24,25)(H,26,27,28)/p-2.
What are the key properties of [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate?
[4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate has a molecular weight of 441.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate is sourced from PubChem (CID 140622631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).