ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5188841

Chemical ID:

5188841

Name [?]:

1-methyl-4-(1-methylbutoxysulfonyl)benzene

SMILES [?]:

CCCC(C)OS(=O)(=O)c1ccc(cc1)C

InChi [?]:

InChI=1/C12H18O3S/c1-4-5-11(3)15-16(13,14)12-8-6-10(2)7-9-12/h6-9,11H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,16,5,2,3,12,14,11,15,13,4,10,8,9,6,7/E:(6,7)(8,9)(13,14)/CRV:16.6/rA:16cCCCCCOSOOCCCCCCC/rB:s1;s2;s3;s4;s4;s6;d7;d7;s7;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈O₃S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	8.43591
Area:	410.106
Solvation:	-1.81673
Coulombic:	-10.1095

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	242.336
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.31
LogP (Chemaxon):	3.66

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