3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid

C14H18N2O7S2 — CID 19877100

IUPAC3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1N.Cc1ccc(S(=O)(=O)O)cc1N
InChIInChI=1S/C7H9NO4S.C7H9NO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11);2-4H,8H2,1H3,(H,9,10,11)
InChIKeyIYXNAKLTUXVXSC-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.35
Rot. Bonds3

About 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid

3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid (PubChem CID 19877100) has the molecular formula C14H18N2O7S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
PubChem CID19877100
Molecular FormulaC14H18N2O7S2
Molecular Weight390.44 g/mol
Exact Mass390.06
IUPAC Name3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1N.Cc1ccc(S(=O)(=O)O)cc1N
InChIInChI=1S/C7H9NO4S.C7H9NO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11);2-4H,8H2,1H3,(H,9,10,11)
InChIKeyIYXNAKLTUXVXSC-UHFFFAOYSA-N
XLogP1.35
TPSA170.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
3-amino-4-(2-methylphenoxy)benzenesulfonic acid
CID 18959894
3-amino-4-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
CID 21406545
3-amino-4-(2-methylpropoxy)benzenesulfonic acid
CID 21223116
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-amino-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 107843502
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
2-methoxy-5-sulfobenzenediazonium
CID 134929744
5-(difluoromethylsulfonyl)-2-methoxyaniline
CID 3374971

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid?
The IUPAC name of 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid (CID 19877100) is 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid is COc1ccc(S(=O)(=O)O)cc1N.Cc1ccc(S(=O)(=O)O)cc1N.
What is the InChIKey of 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid?
The InChIKey is IYXNAKLTUXVXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S.C7H9NO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11;1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11);2-4H,8H2,1H3,(H,9,10,11).
What are the key properties of 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid?
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid has a molecular weight of 390.44 g/mol, XLogP of 1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid is sourced from PubChem (CID 19877100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).