ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5044197

Chemical ID:

5044197

Name [?]:

4-(p-tolylsulfonyloxy)butan-1-ol

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)OCCCCO

InChi [?]:

InChI=1/C11H16O4S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-2-8-12/h4-7,12H,2-3,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,3,7,4,6,15,12,2,5,16,9,10,11,8/E:(4,5)(6,7)(13,14)/CRV:16.6/rA:16nCCCCCCCSOOOCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₆O₄S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.52717
Area:	432.692
Solvation:	-3.29013
Coulombic:	-25.4079

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	244.308
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.51
LogP (Chemaxon):	2.1

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