4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane

C13H17NO7S2 — CID 159227262

IUPAC4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane
SMILESC.COc1c(C)c(SOOO)cc2cc(S(=O)(=O)O)cc(N)c12
InChIInChI=1S/C12H13NO7S2.CH4/c1-6-10(21-20-19-14)4-7-3-8(22(15,16)17)5-9(13)11(7)12(6)18-2;/h3-5,14H,13H2,1-2H3,(H,15,16,17);1H4
InChIKeyKSLFXKHQJMVHIP-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.05
Rot. Bonds5

About 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane

4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane (PubChem CID 159227262) has the molecular formula C13H17NO7S2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane.

Molecular Properties

Compound Name4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane
PubChem CID159227262
Molecular FormulaC13H17NO7S2
Molecular Weight363.41 g/mol
Exact Mass363.04
IUPAC Name4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane
SMILESC.COc1c(C)c(SOOO)cc2cc(S(=O)(=O)O)cc(N)c12
InChIInChI=1S/C12H13NO7S2.CH4/c1-6-10(21-20-19-14)4-7-3-8(22(15,16)17)5-9(13)11(7)12(6)18-2;/h3-5,14H,13H2,1-2H3,(H,15,16,17);1H4
InChIKeyKSLFXKHQJMVHIP-UHFFFAOYSA-N
XLogP3.05
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135612229
6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20736961
5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine
CID 21022867
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 58611266
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571
2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59847377
disodium;4-amino-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102059922
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765
5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
CID 136511089
4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
CID 20741797
7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
CID 144520469

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane?
The IUPAC name of 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane (CID 159227262) is 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane.
What is the SMILES notation for 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane?
The canonical SMILES for 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane is C.COc1c(C)c(SOOO)cc2cc(S(=O)(=O)O)cc(N)c12.
What is the InChIKey of 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane?
The InChIKey is KSLFXKHQJMVHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7S2.CH4/c1-6-10(21-20-19-14)4-7-3-8(22(15,16)17)5-9(13)11(7)12(6)18-2;/h3-5,14H,13H2,1-2H3,(H,15,16,17);1H4.
What are the key properties of 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane?
4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane has a molecular weight of 363.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane is sourced from PubChem (CID 159227262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).