3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride

C8H11ClFNO2S — CID 87648662

IUPAC3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride
SMILESCCc1c(N)cccc1S(=O)(=O)F.Cl
InChIInChI=1S/C8H10FNO2S.ClH/c1-2-6-7(10)4-3-5-8(6)13(9,11)12;/h3-5H,2,10H2,1H3;1H
InChIKeyMQDJHPHGWZRTIZ-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.91
Rot. Bonds2

About 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride

3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride (PubChem CID 87648662) has the molecular formula C8H11ClFNO2S and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride.

Molecular Properties

Compound Name3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride
PubChem CID87648662
Molecular FormulaC8H11ClFNO2S
Molecular Weight239.70 g/mol
Exact Mass239.02
IUPAC Name3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride
SMILESCCc1c(N)cccc1S(=O)(=O)F.Cl
InChIInChI=1S/C8H10FNO2S.ClH/c1-2-6-7(10)4-3-5-8(6)13(9,11)12;/h3-5H,2,10H2,1H3;1H
InChIKeyMQDJHPHGWZRTIZ-UHFFFAOYSA-N
XLogP1.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride?
The IUPAC name of 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride (CID 87648662) is 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride.
What is the SMILES notation for 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride?
The canonical SMILES for 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride is CCc1c(N)cccc1S(=O)(=O)F.Cl.
What is the InChIKey of 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride?
The InChIKey is MQDJHPHGWZRTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2S.ClH/c1-2-6-7(10)4-3-5-8(6)13(9,11)12;/h3-5H,2,10H2,1H3;1H.
What are the key properties of 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride?
3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride has a molecular weight of 239.70 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethylbenzenesulfonyl fluoride;hydrochloride is sourced from PubChem (CID 87648662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).