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Chemical ID: 6606474

Chemical ID:

6606474

Name [?]:

N-isopentyl-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-sulfonamide

SMILES [?]:

CC(C)CCNS(=O)(=O)c1ccc2c(c1)OCCO2

InChi [?]:

InChI=1/C13H19NO4S/c1-10(2)5-6-14-19(15,16)11-3-4-12-13(9-11)18-8-7-17-12/h3-4,9-10,14H,5-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,11,12,4,5,18,17,15,2,10,13,14,6,8,9,19,16,7/E:(1,2)(15,16)/CRV:19.6/rA:19nCCCCCNSOOCCCCCCOCCO/rB:s1;s2;s2;s4;s5;s6;d7;d7;s7;s10;d11;s12;d13;d10s14;s14;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉NO₄S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.46881
Area:	473.154
Solvation:	-3.36004
Coulombic:	-28.4231

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	285.36
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.35
LogP (Chemaxon):	1.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value