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Chemical ID: 6149966

Chemical ID:

6149966

Name [?]:

pentyl 2-(2-nitrophenyl)sulfinylacetate

SMILES [?]:

CCCCCOC(=O)CS(=O)c1ccccc1[N+](=O)[O-]

InChi [?]:

InChI=1/C13H17NO5S/c1-2-3-6-9-19-13(15)10-20(18)12-8-5-4-7-11(12)14(16)17/h4-5,7-8H,2-3,6,9-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,15,14,4,16,13,5,9,17,12,7,18,8,19,20,11,6,10/E:(16,17)/CRV:14.5/rA:20cCCCCCOCOCSOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇NO₅S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	4.46892
Area:	507.998
Solvation:	-8.23102
Coulombic:	-34.1693

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	299.344
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.86
LogP (Chemaxon):	2.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value