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Chemical ID: 4042218

Chemical ID:

4042218

Name [?]:

1-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine

SMILES [?]:

COCC1CCCN1S(=O)(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C12H16ClNO3S/c1-17-9-11-3-2-8-14(11)18(15,16)12-6-4-10(13)5-7-12/h4-7,11H,2-3,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,14,16,13,17,7,3,15,4,12,18,8,10,11,2,9/E:(4,5)(6,7)(15,16)/CRV:18.6/rA:18cCOCCCCCNSOOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s4s7;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆ClNO₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	7.98941
Area:	455.106
Solvation:	-3.38823
Coulombic:	-15.8028

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	289.779
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.09
LogP (Chemaxon):	1.92

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