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Chemical ID: 6149964

Chemical ID:

6149964

Name [?]:

sec-butyl 2-(2-nitrophenyl)sulfinylacetate

SMILES [?]:

CCC(C)OC(=O)CS(=O)c1ccccc1[N+](=O)[O-]

InChi [?]:

InChI=1/C12H15NO5S/c1-3-9(2)18-12(14)8-19(17)11-7-5-4-6-10(11)13(15)16/h4-7,9H,3,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,4,2,14,13,15,12,8,3,16,11,6,17,7,18,19,10,5,9/E:(15,16)/CRV:13.5/rA:19cCCCCOCOCSOCCCCCCN+OO-/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅NO₅S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	3.61088
Area:	468.76
Solvation:	-8.10811
Coulombic:	-33.7312

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	285.317
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.18
LogP (Chemaxon):	1.75

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value