15719119
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12.3923
9.7942
8.9282
8.9282
10.6603
9.2942
10.2942
5.4641
4.5981
5.4641
4.5981
6.3301
3.732
6.3301
3.732
7.1962
2.866
7.1962
2.866
8.0622
2
8.0622
2
8.9282
9.7942
8.0622
9.7942
8.0622
8.9282
10.6603
11.5263
11.5263
9.7942
10.6603
9.7942
12.3923
5.6762
6.0747
4.386
3.9875
5.252
4.8535
4.8101
5.2087
6.5422
6.9407
3.52
3.1215
6.1181
5.7196
3.9441
4.3426
7.4082
7.8067
2.654
2.2554
6.9841
6.5856
3.0781
3.4766
8.2742
8.6728
1.788
1.3894
7.8501
7.4516
1.38
2
2.62
10.3312
7.5252
10.3312
7.5252
12.0632
9.2573
10.6603
9.2573
8.6742
12.6044
13.0029
10.5
6
1.5
5.5
6.5
6.866
5.134
-4.5
-5
-3.5
-6
-3
-6.5
-2
-7.5
-1.5
-8
-0.5
-9
0
-9.5
1
-10.5
2.5
3
3
4
4
4.5
7.5
9
8
8
9.5
9
9.5
-5.0826
-4.3923
-4.4174
-5.1077
-2.9174
-3.6077
-6.5826
-5.8923
-3.5826
-2.8923
-5.9174
-6.6077
-1.4174
-2.1077
-8.0826
-7.3923
-2.0826
-1.3923
-7.4174
-8.1077
0.0826
-0.6077
-9.5826
-8.8923
-0.5826
0.1077
-8.9174
-9.6077
1.5826
0.8923
-10.5
-11.12
-10.5
2.69
2.69
4.31
4.31
7.69
7.69
10.12
9.31
6.866
8.9174
9.6077
8
8
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
570
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
21
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F0783802001000000000000000000000000000000000306000000000000000014000001A00400820014C04A098023206800005108042204200800208002020000888000608A80C262284311A823820A4C01108A817C0C0B00E01000100000000000200020000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[3-(bromomethyl)phenyl] (4-cetyloxyphenyl) hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C29H44BrO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-33-27-19-21-28(22-20-27)34-36(31,32)35-29-18-16-17-26(24-29)25-30/h16-22,24H,2-15,23,25H2,1H3,(H,31,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
WRVMMIBPQWMKOI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
10.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
582.210973
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C29H44BrO5P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
583.534422
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
65
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
582.210973
36
0
0
0
0
0
0
0
1
1