3-amino-4-(2-methylphenoxy)benzenesulfonic acid

C13H13NO4S — CID 18959894

IUPAC3-amino-4-(2-methylphenoxy)benzenesulfonic acid
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)O)cc1N
InChIInChI=1S/C13H13NO4S/c1-9-4-2-3-5-12(9)18-13-7-6-10(8-11(13)14)19(15,16)17/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyMQMDSKLGJLIMRV-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.62
Rot. Bonds3

About 3-amino-4-(2-methylphenoxy)benzenesulfonic acid

3-amino-4-(2-methylphenoxy)benzenesulfonic acid (PubChem CID 18959894) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-amino-4-(2-methylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-(2-methylphenoxy)benzenesulfonic acid
PubChem CID18959894
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-amino-4-(2-methylphenoxy)benzenesulfonic acid
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)O)cc1N
InChIInChI=1S/C13H13NO4S/c1-9-4-2-3-5-12(9)18-13-7-6-10(8-11(13)14)19(15,16)17/h2-8H,14H2,1H3,(H,15,16,17)
InChIKeyMQMDSKLGJLIMRV-UHFFFAOYSA-N
XLogP2.62
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
CID 173426019
CID 173426019
3-amino-4-(2-methylpropoxy)benzenesulfonic acid
CID 21223116
4-amino-N-ethyl-3-(2-methylphenoxy)benzenesulfonamide
CID 82903326
3-amino-4-(2-iodophenoxy)-N-methylbenzenesulfonamide
CID 43479573
2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylaniline
CID 3543051
ethane;1-methyl-2-(2-methylphenoxy)benzene
CID 90755051
4-aminobenzenesulfonic acid;2-methylphenol
CID 88815344
3-amino-4-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 28544416
5-(6-sulfonaphthalen-1-yl)oxynaphthalene-2-sulfonic acid
CID 174648265

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methylphenoxy)benzenesulfonic acid?
The IUPAC name of 3-amino-4-(2-methylphenoxy)benzenesulfonic acid (CID 18959894) is 3-amino-4-(2-methylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-amino-4-(2-methylphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-amino-4-(2-methylphenoxy)benzenesulfonic acid is Cc1ccccc1Oc1ccc(S(=O)(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-methylphenoxy)benzenesulfonic acid?
The InChIKey is MQMDSKLGJLIMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9-4-2-3-5-12(9)18-13-7-6-10(8-11(13)14)19(15,16)17/h2-8H,14H2,1H3,(H,15,16,17).
What are the key properties of 3-amino-4-(2-methylphenoxy)benzenesulfonic acid?
3-amino-4-(2-methylphenoxy)benzenesulfonic acid has a molecular weight of 279.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 18959894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).