4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid

C10H13NO4S — CID 174737488

IUPAC4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid
SMILESCOC=CCc1cc(N)ccc1S(=O)(=O)O
InChIInChI=1S/C10H13NO4S/c1-15-6-2-3-8-7-9(11)4-5-10(8)16(12,13)14/h2,4-7H,3,11H2,1H3,(H,12,13,14)
InChIKeyQRYZLELVPPGEHF-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.22
Rot. Bonds4

About 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid

4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid (PubChem CID 174737488) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid
PubChem CID174737488
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid
SMILESCOC=CCc1cc(N)ccc1S(=O)(=O)O
InChIInChI=1S/C10H13NO4S/c1-15-6-2-3-8-7-9(11)4-5-10(8)16(12,13)14/h2,4-7H,3,11H2,1H3,(H,12,13,14)
InChIKeyQRYZLELVPPGEHF-UHFFFAOYSA-N
XLogP1.22
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-sulfanylbenzenesulfonic acid
CID 23287472
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
(5-amino-2-methylsulfonylphenyl)methanol
CID 22316624
calcium;2-but-2-enylbenzenesulfonic acid;hydride
CID 174836322
potassium 5-amino-2-sulfophenolate
CID 101303999
(4-amino-2-sulfophenyl)-methoxy-oxoazanium
CID 142839070
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
(4-amino-2-methoxyphenyl)methanesulfonic acid
CID 139537446
4-amino-2-(2-bromoacetyl)benzenesulfonic acid
CID 21152115

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid?
The IUPAC name of 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid (CID 174737488) is 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid.
What is the SMILES notation for 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid?
The canonical SMILES for 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid is COC=CCc1cc(N)ccc1S(=O)(=O)O.
What is the InChIKey of 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid?
The InChIKey is QRYZLELVPPGEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-6-2-3-8-7-9(11)4-5-10(8)16(12,13)14/h2,4-7H,3,11H2,1H3,(H,12,13,14).
What are the key properties of 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid?
4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methoxyprop-2-enyl)benzenesulfonic acid is sourced from PubChem (CID 174737488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).