(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine

C11H13ClFNO3S — CID 42623112

IUPAC(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
SMILESCS(=O)(=O)c1ccc(OC/C(F)=C\CN)c(Cl)c1
InChIInChI=1S/C11H13ClFNO3S/c1-18(15,16)9-2-3-11(10(12)6-9)17-7-8(13)4-5-14/h2-4,6H,5,7,14H2,1H3/b8-4+
InChIKeyITCFVEUDZNZXGP-XBXARRHUSA-N
MW293.75 g/mol
LogP1.93
Rot. Bonds5

About (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine

(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine (PubChem CID 42623112) has the molecular formula C11H13ClFNO3S and a molecular weight of 293.75 g/mol. Its IUPAC name is (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
PubChem CID42623112
Molecular FormulaC11H13ClFNO3S
Molecular Weight293.75 g/mol
Exact Mass293.03
IUPAC Name(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
SMILESCS(=O)(=O)c1ccc(OC/C(F)=C\CN)c(Cl)c1
InChIInChI=1S/C11H13ClFNO3S/c1-18(15,16)9-2-3-11(10(12)6-9)17-7-8(13)4-5-14/h2-4,6H,5,7,14H2,1H3/b8-4+
InChIKeyITCFVEUDZNZXGP-XBXARRHUSA-N
XLogP1.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine
CID 42624281
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol
CID 143006225
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
CID 67346100
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 2502520
2-(2-chloro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82921286
(Z)-3-chloro-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 42624284
2-(2-chloro-4-methylsulfonylphenoxy)-4,5-difluorophenol
CID 68843580
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chlorobenzenesulfonyl chloride
CID 82916908
(Z)-4-(4-chlorophenyl)sulfonyl-3-fluorobut-2-en-1-amine;hydrochloride
CID 146317717

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine?
The IUPAC name of (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine (CID 42623112) is (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine?
The canonical SMILES for (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine is CS(=O)(=O)c1ccc(OC/C(F)=C\CN)c(Cl)c1.
What is the InChIKey of (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine?
The InChIKey is ITCFVEUDZNZXGP-XBXARRHUSA-N. The full InChI is InChI=1S/C11H13ClFNO3S/c1-18(15,16)9-2-3-11(10(12)6-9)17-7-8(13)4-5-14/h2-4,6H,5,7,14H2,1H3/b8-4+.
What are the key properties of (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine?
(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine has a molecular weight of 293.75 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 42623112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).