ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4217515

Chemical ID:

4217515

Name [?]:

1-(4-bromophenyl)sulfonylpyrrolidine

SMILES [?]:

c1cc(ccc1S(=O)(=O)N2CCCC2)Br

InChi [?]:

InChI=1/C10H12BrNO2S/c11-9-3-5-10(6-4-9)15(13,14)12-7-1-2-8-12/h3-6H,1-2,7-8H2

InChi Info:

AuxInfo=1/0/N:12,13,2,4,1,5,11,14,3,6,15,10,8,9,7/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:15.6/rA:15nCCCCCCSOONCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s10s13;s3;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₂BrNO₂S
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	8.18166
Area:	398.612
Solvation:	-1.78365
Coulombic:	-7.96824

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	290.178
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.41
LogP (Chemaxon):	2.29

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