2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride

C12H17ClFNO2S — CID 86745780

IUPAC2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride
SMILESCCCCc1ccc(NC=CS(=O)(=O)F)cc1.Cl
InChIInChI=1S/C12H16FNO2S.ClH/c1-2-3-4-11-5-7-12(8-6-11)14-9-10-17(13,15)16;/h5-10,14H,2-4H2,1H3;1H
InChIKeyOHLPGYFIPARSKR-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.63
Rot. Bonds6

About 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride

2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride (PubChem CID 86745780) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride.

Molecular Properties

Compound Name2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride
PubChem CID86745780
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride
SMILESCCCCc1ccc(NC=CS(=O)(=O)F)cc1.Cl
InChIInChI=1S/C12H16FNO2S.ClH/c1-2-3-4-11-5-7-12(8-6-11)14-9-10-17(13,15)16;/h5-10,14H,2-4H2,1H3;1H
InChIKeyOHLPGYFIPARSKR-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride
CID 88507571
4-butyl-N-(2-propylsulfonylethyl)aniline
CID 106723202
(E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one
CID 126358121
N-(4-bromo-3-fluorophenyl)-4-butylbenzenesulfonamide
CID 3568453
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-[4-(4-butylanilino)butyl]-2-methylpropane-2-sulfonamide
CID 70938800
2-amino-N-(4-butylphenyl)ethanesulfonamide
CID 43378477
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
N-[(4-butylphenyl)methyl]methanesulfonamide
CID 22246914
4-[(4-butylphenyl)diazenyl]-N-methylaniline
CID 129106039
but-1-ene;4-butyl-N-methylaniline
CID 142016759
4-butylbenzenesulfonohydrazide
CID 17255521

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride?
The IUPAC name of 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride (CID 86745780) is 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride.
What is the SMILES notation for 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride?
The canonical SMILES for 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride is CCCCc1ccc(NC=CS(=O)(=O)F)cc1.Cl.
What is the InChIKey of 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride?
The InChIKey is OHLPGYFIPARSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S.ClH/c1-2-3-4-11-5-7-12(8-6-11)14-9-10-17(13,15)16;/h5-10,14H,2-4H2,1H3;1H.
What are the key properties of 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride?
2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride has a molecular weight of 293.79 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride is sourced from PubChem (CID 86745780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).