3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid

C24H23NO4S2 — CID 126604496

IUPAC3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid
SMILESCOSCc1ccc2c(-c3ccc(OCCCS(=O)O)cc3)nc3ccccc3c2c1
InChIInChI=1S/C24H23NO4S2/c1-28-30-16-17-7-12-21-22(15-17)20-5-2-3-6-23(20)25-24(21)18-8-10-19(11-9-18)29-13-4-14-31(26)27/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,26,27)
InChIKeyKRMDPBMXSQMBEI-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.84
Rot. Bonds9

About 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid

3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid (PubChem CID 126604496) has the molecular formula C24H23NO4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid
PubChem CID126604496
Molecular FormulaC24H23NO4S2
Molecular Weight453.59 g/mol
Exact Mass453.11
IUPAC Name3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid
SMILESCOSCc1ccc2c(-c3ccc(OCCCS(=O)O)cc3)nc3ccccc3c2c1
InChIInChI=1S/C24H23NO4S2/c1-28-30-16-17-7-12-21-22(15-17)20-5-2-3-6-23(20)25-24(21)18-8-10-19(11-9-18)29-13-4-14-31(26)27/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,26,27)
InChIKeyKRMDPBMXSQMBEI-UHFFFAOYSA-N
XLogP5.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenanthridin-6-ylphenoxy)propane-1-sulfinate
CID 126516361
3-[4-[9-(sulfonatomethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfonate
CID 140674494
[4-[8-(sulfonatomethyl)phenanthridin-6-yl]phenyl]methanesulfonate
CID 140622631
(4-phenanthridin-6-ylphenyl)methanamine
CID 174909278
3-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 4134698
2-(4-butoxyphenyl)quinolin-4-amine
CID 95493431
6-(4-methylphenyl)phenanthridine
CID 10707098
4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid
CID 17466697
2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806
[4-[3-(4-methoxyphenyl)benzo[g]quinoxalin-2-yl]phenyl]methanol
CID 162475875
4-methoxy-2-(4-propoxyphenyl)quinoline
CID 53466443
3-(3-carboxypropoxy)acridine-9-carboxylic acid
CID 15288359

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid?
The IUPAC name of 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid (CID 126604496) is 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid.
What is the SMILES notation for 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid?
The canonical SMILES for 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid is COSCc1ccc2c(-c3ccc(OCCCS(=O)O)cc3)nc3ccccc3c2c1.
What is the InChIKey of 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid?
The InChIKey is KRMDPBMXSQMBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S2/c1-28-30-16-17-7-12-21-22(15-17)20-5-2-3-6-23(20)25-24(21)18-8-10-19(11-9-18)29-13-4-14-31(26)27/h2-3,5-12,15H,4,13-14,16H2,1H3,(H,26,27).
What are the key properties of 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid?
3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid has a molecular weight of 453.59 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-(methoxysulfanylmethyl)phenanthridin-6-yl]phenoxy]propane-1-sulfinic acid is sourced from PubChem (CID 126604496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).