4-amino-3-ethylbenzenesulfinate

C8H10NO2S- — CID 174393942

IUPAC4-amino-3-ethylbenzenesulfinate
SMILESCCc1cc(S(=O)[O-])ccc1N
InChIInChI=1S/C8H11NO2S/c1-2-6-5-7(12(10)11)3-4-8(6)9/h3-5H,2,9H2,1H3,(H,10,11)/p-1
InChIKeyZGVWKHOBLICWAR-UHFFFAOYSA-M
MW184.24 g/mol
LogP1.07
Rot. Bonds2

About 4-amino-3-ethylbenzenesulfinate

4-amino-3-ethylbenzenesulfinate (PubChem CID 174393942) has the molecular formula C8H10NO2S- and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-amino-3-ethylbenzenesulfinate.

Molecular Properties

Compound Name4-amino-3-ethylbenzenesulfinate
PubChem CID174393942
Molecular FormulaC8H10NO2S-
Molecular Weight184.24 g/mol
Exact Mass184.04
IUPAC Name4-amino-3-ethylbenzenesulfinate
SMILESCCc1cc(S(=O)[O-])ccc1N
InChIInChI=1S/C8H11NO2S/c1-2-6-5-7(12(10)11)3-4-8(6)9/h3-5H,2,9H2,1H3,(H,10,11)/p-1
InChIKeyZGVWKHOBLICWAR-UHFFFAOYSA-M
XLogP1.07
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methylbenzenesulfinate
CID 57056703
3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate
CID 174984102
bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
CID 174861024
sodium 8-ethylnaphthalene-2-sulfinate
CID 23706321
4-amino-3-pentylbenzenesulfinic acid
CID 174393262
4-(3,4-dimethylphenyl)-2-ethylaniline
CID 81287148
benzene-1,3,5-trisulfinate
CID 22598892
4-N,2-diethylbenzene-1,4-diamine
CID 69192870
4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
CID 159911548
nitro 4-amino-3-ethylbenzoate
CID 174312439
2-(4-amino-3-ethylphenyl)-2-hydroxypropanedioic acid
CID 19762901
4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride
CID 68622660

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethylbenzenesulfinate?
The IUPAC name of 4-amino-3-ethylbenzenesulfinate (CID 174393942) is 4-amino-3-ethylbenzenesulfinate.
What is the SMILES notation for 4-amino-3-ethylbenzenesulfinate?
The canonical SMILES for 4-amino-3-ethylbenzenesulfinate is CCc1cc(S(=O)[O-])ccc1N.
What is the InChIKey of 4-amino-3-ethylbenzenesulfinate?
The InChIKey is ZGVWKHOBLICWAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO2S/c1-2-6-5-7(12(10)11)3-4-8(6)9/h3-5H,2,9H2,1H3,(H,10,11)/p-1.
What are the key properties of 4-amino-3-ethylbenzenesulfinate?
4-amino-3-ethylbenzenesulfinate has a molecular weight of 184.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethylbenzenesulfinate is sourced from PubChem (CID 174393942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).