3563551
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8.0622
9.8744
11.458
9.8744
6.3301
2
7.1962
8.0622
8.9282
8.0622
8.9282
7.1962
7.1962
8.0622
8.9282
7.1962
10.458
8.9282
7.1962
8.0622
4.5981
6.3301
5.4641
5.4641
3.732
4.5981
2.866
2.866
3.732
2
6.6592
8.0622
9.4651
6.6592
9.4651
6.6592
6.001
3.732
5.135
4.9272
2.3291
3.732
1.38
2
2.62
5.75
-0.0547
0.75
1.5547
-0.25
-4.75
-1.75
1.75
1.25
2.75
0.25
1.25
0.25
-0.25
3.25
3.25
0.75
4.25
4.25
4.75
-3.25
-1.25
-2.75
-1.75
-2.75
-4.25
-4.25
-3.25
-4.75
-5.75
1.56
-0.87
2.94
2.94
4.56
4.56
-3.06
-2.13
-4.56
-1.44
-2.94
-5.37
-5.75
-6.37
-5.75
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
641
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07838006010000000000000000000000001200000003060C0000000000048015000001A0440000001AC0480D802320F800004088C0220D2080002080020281408881A0608E80C2622A4311A823A20A4C01108AB97C0C0F00EA3000184000820004600030800104000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[7-(4-bromophenyl)-2-thioxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-methoxyphenyl)-2-propenoic acid [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-methoxyphenyl)acrylic acid [7-(4-bromophenyl)-2-thioxo-1,3-benzoxathiol-5-yl] ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H15BrO4S2/c1-26-17-9-2-14(3-10-17)4-11-21(25)27-18-12-19(15-5-7-16(24)8-6-15)22-20(13-18)30-23(29)28-22/h2-13H,1H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LARRQAGTJTZJPA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
497.959513
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H15BrO4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
499.3968
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=C(C=C1)C=CC(=O)OC2=CC3=C(C(=C2)C4=CC=C(C=C4)Br)OC(=S)S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=C(C=C1)C=CC(=O)OC2=CC3=C(C(=C2)C4=CC=C(C=C4)Br)OC(=S)S3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
497.959513
30
0
0
0
1
0
1
0
1
1