4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium

C12H20N2O5S — CID 139080694

IUPAC4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium
SMILESC1COCC[NH2+]1.COc1cc(S(=O)(=O)[O-])c(C)cc1N
InChIInChI=1S/C8H11NO4S.C4H9NO/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12;1-3-6-4-2-5-1/h3-4H,9H2,1-2H3,(H,10,11,12);5H,1-4H2
InChIKeyZLFVXCXFBQTQNF-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.93
Rot. Bonds2

About 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium

4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium (PubChem CID 139080694) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium.

Molecular Properties

Compound Name4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium
PubChem CID139080694
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium
SMILESC1COCC[NH2+]1.COc1cc(S(=O)(=O)[O-])c(C)cc1N
InChIInChI=1S/C8H11NO4S.C4H9NO/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12;1-3-6-4-2-5-1/h3-4H,9H2,1-2H3,(H,10,11,12);5H,1-4H2
InChIKeyZLFVXCXFBQTQNF-UHFFFAOYSA-N
XLogP-0.93
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(2-methoxyethylsulfonyl)-5-methylaniline
CID 54414311
disodium;2-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzene-1,4-disulfonate
CID 102503830
carbamoyl 4-amino-2,5-dimethoxybenzenesulfonate
CID 57086230
3-amino-4-methoxy-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610677
4,5-dimethoxy-2-methylbenzenesulfonamide
CID 35299033
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
2-methoxy-5-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773806
2-methoxy-4,5-dimethylbenzenesulfonamide
CID 27241719
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
4-bromo-5-methoxy-2-methylbenzenesulfonamide
CID 154254262
4-chloro-2-methoxy-5-methylaniline;ethane
CID 143790774
4,5-dimethoxy-2-methylbenzenesulfonyl fluoride
CID 82475781

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium?
The IUPAC name of 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium (CID 139080694) is 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium.
What is the SMILES notation for 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium?
The canonical SMILES for 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium is C1COCC[NH2+]1.COc1cc(S(=O)(=O)[O-])c(C)cc1N.
What is the InChIKey of 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium?
The InChIKey is ZLFVXCXFBQTQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S.C4H9NO/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12;1-3-6-4-2-5-1/h3-4H,9H2,1-2H3,(H,10,11,12);5H,1-4H2.
What are the key properties of 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium?
4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium has a molecular weight of 304.37 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methoxy-2-methylbenzenesulfonate;morpholin-4-ium is sourced from PubChem (CID 139080694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).