2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid

C21H27NO9S2 — CID 88744508

IUPAC2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid
SMILESCOc1cc2c(cc1OC)C(C)(COCCO)SCC2.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O4S.C6H5NO5S/c1-15(10-19-6-5-16)12-9-14(18-3)13(17-2)8-11(12)4-7-20-15;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h8-9,16H,4-7,10H2,1-3H3;1-4H,(H,10,11,12)
InChIKeyASVHDBRYOJRLML-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.06
Rot. Bonds8

About 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid

2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid (PubChem CID 88744508) has the molecular formula C21H27NO9S2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid
PubChem CID88744508
Molecular FormulaC21H27NO9S2
Molecular Weight501.58 g/mol
Exact Mass501.11
IUPAC Name2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid
SMILESCOc1cc2c(cc1OC)C(C)(COCCO)SCC2.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O4S.C6H5NO5S/c1-15(10-19-6-5-16)12-9-14(18-3)13(17-2)8-11(12)4-7-20-15;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h8-9,16H,4-7,10H2,1-3H3;1-4H,(H,10,11,12)
InChIKeyASVHDBRYOJRLML-UHFFFAOYSA-N
XLogP3.06
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-nitrobenzenesulfonic acid
CID 160847002
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
2-(2-methoxy-4-nitrophenyl)sulfonylethanol
CID 172600359
2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
CID 20523068
2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid
CID 54300942
N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
CID 104783659
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
(E)-5,6-dimethoxy-N-[(4-nitrophenyl)methoxy]-2,3-dihydroinden-1-imine
CID 87138614
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid?
The IUPAC name of 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid (CID 88744508) is 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid is COc1cc2c(cc1OC)C(C)(COCCO)SCC2.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid?
The InChIKey is ASVHDBRYOJRLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S.C6H5NO5S/c1-15(10-19-6-5-16)12-9-14(18-3)13(17-2)8-11(12)4-7-20-15;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h8-9,16H,4-7,10H2,1-3H3;1-4H,(H,10,11,12).
What are the key properties of 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid?
2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid has a molecular weight of 501.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-1-methyl-3,4-dihydroisothiochromen-1-yl)methoxy]ethanol;4-nitrobenzenesulfonic acid is sourced from PubChem (CID 88744508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).