Chemical ID: 5123777

CC#CCCOS(=O)(=O)c1ccc(cc1)C
Chemical ID:
5123777
Name [?]:
1-methyl-4-pent-3-ynoxysulfonyl-benzene
SMILES [?]:
CC#CCCOS(=O)(=O)c1ccc(cc1)C
InChi [?]:
InChI=1/C12H14O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,3,4,12,14,11,15,5,13,10,8,9,6,7/E:(6,7)(8,9)(13,14)/CRV:16.6/rA:16nCCCCCOSOOCCCCCCC/rB:s1;t2;s3;s4;s5;s6;d7;d7;s7;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14O3S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:8.87397
Area:439.583
Solvation:-2.11559
Coulombic:-9.39884
Bond Count [?]
All:16
Single:10
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:238.304
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.53
LogP (Chemaxon):3.16

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Descriptor Annotations

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