ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4725139

Chemical ID:

4725139

Name [?]:

ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate

SMILES [?]:

CCOC(=O)C1CN(C1)S(=O)(=O)c2ccc(cc2)F

InChi [?]:

InChI=1/C12H14FNO4S/c1-2-18-12(15)9-7-14(8-9)19(16,17)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,15,17,14,18,7,9,6,16,13,4,19,8,5,11,12,3,10/E:(3,4)(5,6)(7,8)(16,17)/CRV:19.6/rA:19nCCOCOCCNCSOOCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s7;s6s8;s8;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄FNO₄S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.80094
Area:	465.66
Solvation:	-3.84055
Coulombic:	-28.2856

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	287.308
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.22
LogP (Chemaxon):	1.23

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value