tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate

C158H217F3N8O37S8 — CID 162255451

IUPACtris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate
SMILESCC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1ccc(CCOc2ccc(S(N)(=O)=O)cc2)cc1.CC(C)(C)OC(=O)CCCCCc1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1.CC(C)(C)OC(=O)CCCCCc1cccc(S(N)(=O)=O)c1.CC(C)(C)OC(=O)CCCCCc1cccc(S(N)(=O)=O)c1.CC(C)(C)OC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H33NO5S.C23H31NO5S.3C22H28FNO5S.2C16H25NO4S.C13H19NO4S/c1-24(2,3)30-23(26)8-6-4-5-7-19-9-11-20(12-10-19)17-18-29-21-13-15-22(16-14-21)31(25,27)28;1-23(2,3)29-22(25)8-6-4-5-7-18-9-13-20(14-10-18)28-17-19-11-15-21(16-12-19)30(24,26)27;3*1-22(2,3)29-21(25)8-6-4-5-7-16-15-18(11-14-20(16)23)28-17-9-12-19(13-10-17)30(24,26)27;2*1-16(2,3)21-15(18)11-6-4-5-8-13-9-7-10-14(12-13)22(17,19)20;1-13(2,3)18-12(15)9-6-10-4-7-11(8-5-10)19(14,16)17/h9-16H,4-8,17-18H2,1-3H3,(H2,25,27,28);9-16H,4-8,17H2,1-3H3,(H2,24,26,27);3*9-15H,4-8H2,1-3H3,(H2,24,26,27);2*7,9-10,12H,4-6,8,11H2,1-3H3,(H2,17,19,20);4-5,7-8H,6,9H2,1-3H3,(H2,14,16,17)
InChIKeyZYNOOYMBOXPBLQ-UHFFFAOYSA-N
MW3134.02 g/mol
LogP30.05
Rot. Bonds66

About tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate

tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate (PubChem CID 162255451) has the molecular formula C158H217F3N8O37S8 and a molecular weight of 3134.02 g/mol. Its IUPAC name is tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate.

Molecular Properties

Compound Nametris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate
PubChem CID162255451
Molecular FormulaC158H217F3N8O37S8
Molecular Weight3134.02 g/mol
Exact Mass3131.31
IUPAC Nametris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate
SMILESCC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1ccc(CCOc2ccc(S(N)(=O)=O)cc2)cc1.CC(C)(C)OC(=O)CCCCCc1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1.CC(C)(C)OC(=O)CCCCCc1cccc(S(N)(=O)=O)c1.CC(C)(C)OC(=O)CCCCCc1cccc(S(N)(=O)=O)c1.CC(C)(C)OC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H33NO5S.C23H31NO5S.3C22H28FNO5S.2C16H25NO4S.C13H19NO4S/c1-24(2,3)30-23(26)8-6-4-5-7-19-9-11-20(12-10-19)17-18-29-21-13-15-22(16-14-21)31(25,27)28;1-23(2,3)29-22(25)8-6-4-5-7-18-9-13-20(14-10-18)28-17-19-11-15-21(16-12-19)30(24,26)27;3*1-22(2,3)29-21(25)8-6-4-5-7-16-15-18(11-14-20(16)23)28-17-9-12-19(13-10-17)30(24,26)27;2*1-16(2,3)21-15(18)11-6-4-5-8-13-9-7-10-14(12-13)22(17,19)20;1-13(2,3)18-12(15)9-6-10-4-7-11(8-5-10)19(14,16)17/h9-16H,4-8,17-18H2,1-3H3,(H2,25,27,28);9-16H,4-8,17H2,1-3H3,(H2,24,26,27);3*9-15H,4-8H2,1-3H3,(H2,24,26,27);2*7,9-10,12H,4-6,8,11H2,1-3H3,(H2,17,19,20);4-5,7-8H,6,9H2,1-3H3,(H2,14,16,17)
InChIKeyZYNOOYMBOXPBLQ-UHFFFAOYSA-N
XLogP30.05
TPSA737.83 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds66
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003134.02
LogP ≤ 530.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate with MolForge

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Related Compounds

tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650713
tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
CID 177304673
2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
CID 170650751
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
CID 177304674
tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
CID 177304664
2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid
CID 162776485
6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid
CID 170650800
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743
tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
CID 162776481
2-[[4-[[4-[14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecyl]phenoxy]methyl]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
CID 170650742
bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate
CID 163747598
tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650732

Frequently Asked Questions

What is the IUPAC name of tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate?
The IUPAC name of tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate (CID 162255451) is tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate.
What is the SMILES notation for tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate?
The canonical SMILES for tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate is CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCCCc1ccc(CCOc2ccc(S(N)(=O)=O)cc2)cc1.CC(C)(C)OC(=O)CCCCCc1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1.CC(C)(C)OC(=O)CCCCCc1cccc(S(N)(=O)=O)c1.CC(C)(C)OC(=O)CCCCCc1cccc(S(N)(=O)=O)c1.CC(C)(C)OC(=O)CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate?
The InChIKey is ZYNOOYMBOXPBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5S.C23H31NO5S.3C22H28FNO5S.2C16H25NO4S.C13H19NO4S/c1-24(2,3)30-23(26)8-6-4-5-7-19-9-11-20(12-10-19)17-18-29-21-13-15-22(16-14-21)31(25,27)28;1-23(2,3)29-22(25)8-6-4-5-7-18-9-13-20(14-10-18)28-17-19-11-15-21(16-12-19)30(24,26)27;3*1-22(2,3)29-21(25)8-6-4-5-7-16-15-18(11-14-20(16)23)28-17-9-12-19(13-10-17)30(24,26)27;2*1-16(2,3)21-15(18)11-6-4-5-8-13-9-7-10-14(12-13)22(17,19)20;1-13(2,3)18-12(15)9-6-10-4-7-11(8-5-10)19(14,16)17/h9-16H,4-8,17-18H2,1-3H3,(H2,25,27,28);9-16H,4-8,17H2,1-3H3,(H2,24,26,27);3*9-15H,4-8H2,1-3H3,(H2,24,26,27);2*7,9-10,12H,4-6,8,11H2,1-3H3,(H2,17,19,20);4-5,7-8H,6,9H2,1-3H3,(H2,14,16,17).
What are the key properties of tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate?
tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate has a molecular weight of 3134.02 g/mol, XLogP of 30.05, 66 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate is sourced from PubChem (CID 162255451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).