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

C10H15NO4S — CID 21223116

IUPAC3-amino-4-(2-methylpropoxy)benzenesulfonic acid
SMILESCC(C)COc1ccc(S(=O)(=O)O)cc1N
InChIInChI=1S/C10H15NO4S/c1-7(2)6-15-10-4-3-8(5-9(10)11)16(12,13)14/h3-5,7H,6,11H2,1-2H3,(H,12,13,14)
InChIKeyREWXSGUDVDFHCQ-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.55
Rot. Bonds4

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

3-amino-4-(2-methylpropoxy)benzenesulfonic acid (PubChem CID 21223116) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-amino-4-(2-methylpropoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-(2-methylpropoxy)benzenesulfonic acid
PubChem CID21223116
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name3-amino-4-(2-methylpropoxy)benzenesulfonic acid
SMILESCC(C)COc1ccc(S(=O)(=O)O)cc1N
InChIInChI=1S/C10H15NO4S/c1-7(2)6-15-10-4-3-8(5-9(10)11)16(12,13)14/h3-5,7H,6,11H2,1-2H3,(H,12,13,14)
InChIKeyREWXSGUDVDFHCQ-UHFFFAOYSA-N
XLogP1.55
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.55
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-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
3-amino-4-(2-methylpropoxy)-N-propan-2-ylbenzamide
CID 82070404
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
3-amino-4-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
2-methyl-1-(2-methylpropoxy)-4-methylsulfonylbenzene
CID 144952178
3-amino-4-(2-methylphenoxy)benzenesulfonic acid
CID 18959894
3-amino-N-methyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonamide
CID 106446796
3-amino-N-(3-methylbutyl)-4-(2-methylpropoxy)benzamide
CID 82070423
3-ethyl-4-(2-methylpropoxy)benzenesulfonyl chloride
CID 99109853
3-[3-amino-4-(2-methylpropoxy)phenyl]-N-propan-2-ylpropanamide
CID 82152722
5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline
CID 43382647

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methylpropoxy)benzenesulfonic acid?
The IUPAC name of 3-amino-4-(2-methylpropoxy)benzenesulfonic acid (CID 21223116) is 3-amino-4-(2-methylpropoxy)benzenesulfonic acid.
What is the SMILES notation for 3-amino-4-(2-methylpropoxy)benzenesulfonic acid?
The canonical SMILES for 3-amino-4-(2-methylpropoxy)benzenesulfonic acid is CC(C)COc1ccc(S(=O)(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-methylpropoxy)benzenesulfonic acid?
The InChIKey is REWXSGUDVDFHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-7(2)6-15-10-4-3-8(5-9(10)11)16(12,13)14/h3-5,7H,6,11H2,1-2H3,(H,12,13,14).
What are the key properties of 3-amino-4-(2-methylpropoxy)benzenesulfonic acid?
3-amino-4-(2-methylpropoxy)benzenesulfonic acid has a molecular weight of 245.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methylpropoxy)benzenesulfonic acid is sourced from PubChem (CID 21223116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).