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Chemical ID: 6432876

Chemical ID:

6432876

Name [?]:

5-(4-methoxyphenyl)-2-methylsulfonyl-pyrimidine

SMILES [?]:

COc1ccc(cc1)c2cnc(nc2)S(=O)(=O)C

InChi [?]:

InChI=1/C12H12N2O3S/c1-17-11-5-3-9(4-6-11)10-7-13-12(14-8-10)18(2,15)16/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,5,7,4,8,10,14,6,9,3,12,11,13,16,17,2,15/E:(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:18.6/rA:18nCOCCCCCCCCNCNCSOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;d9s13;s12;d15;d15;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.43488
Area:	440.975
Solvation:	-4.5895
Coulombic:	-22.603

Bond Count [?]

All:	19
Single:	11
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	264.301
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.19
LogP (Chemaxon):	0.8

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