(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate

C14H16N2O4S — CID 23347991

IUPAC(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate
SMILESCCOc1cccc(OS(=O)(=O)c2ccc(N)c(N)c2)c1
InChIInChI=1S/C14H16N2O4S/c1-2-19-10-4-3-5-11(8-10)20-21(17,18)12-6-7-13(15)14(16)9-12/h3-9H,2,15-16H2,1H3
InChIKeyBVDJGIMOJFTONF-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.02
Rot. Bonds5

About (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate

(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate (PubChem CID 23347991) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate.

Molecular Properties

Compound Name(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate
PubChem CID23347991
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate
SMILESCCOc1cccc(OS(=O)(=O)c2ccc(N)c(N)c2)c1
InChIInChI=1S/C14H16N2O4S/c1-2-19-10-4-3-5-11(8-10)20-21(17,18)12-6-7-13(15)14(16)9-12/h3-9H,2,15-16H2,1H3
InChIKeyBVDJGIMOJFTONF-UHFFFAOYSA-N
XLogP2.02
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066756
(4-chlorophenyl) 3,4-diaminobenzenesulfonate
CID 23347917
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
phenyl 3-amino-4-(ethylamino)benzenesulfonate
CID 23463543
4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
CID 88801735
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
CID 174344556
2-(3-ethoxyphenoxy)-4-methylaniline
CID 26189621

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate?
The IUPAC name of (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate (CID 23347991) is (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate.
What is the SMILES notation for (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate?
The canonical SMILES for (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate is CCOc1cccc(OS(=O)(=O)c2ccc(N)c(N)c2)c1.
What is the InChIKey of (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate?
The InChIKey is BVDJGIMOJFTONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-19-10-4-3-5-11(8-10)20-21(17,18)12-6-7-13(15)14(16)9-12/h3-9H,2,15-16H2,1H3.
What are the key properties of (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate?
(3-ethoxyphenyl) 3,4-diaminobenzenesulfonate has a molecular weight of 308.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl) 3,4-diaminobenzenesulfonate is sourced from PubChem (CID 23347991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).