2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate

C76H64Br12F2O32S4-4 — CID 160873236

IUPAC2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate
SMILESO=C(CCCC(=O)OCCS(=O)(=O)[O-])OCCc1ccc(Br)cc1.O=C(CCCC(=O)OCc1ccccc1Br)OCCS(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c(C(=O)Oc2c(Br)cc(Br)cc2Br)cc1C(=O)Oc1c(Br)cc(Br)cc1Br.O=C(OCCS(=O)(=O)[O-])C1CCC(C(=O)OCc2ccc(Br)cc2)CC1
InChIInChI=1S/C30H11Br9F2O11S.C17H21BrO7S.C15H19BrO7S.C14H17BrO7S/c31-10-1-17(34)23(18(35)2-10)50-27(43)14-8-16(29(45)52-25-21(38)5-12(33)6-22(25)39)15(28(44)51-24-19(36)3-11(32)4-20(24)37)7-13(14)26(42)49-9-30(40,41)53(46,47)48;18-15-7-1-12(2-8-15)11-25-17(20)14-5-3-13(4-6-14)16(19)24-9-10-26(21,22)23;16-13-6-4-12(5-7-13)8-9-22-14(17)2-1-3-15(18)23-10-11-24(19,20)21;15-12-5-2-1-4-11(12)10-22-14(17)7-3-6-13(16)21-8-9-23(18,19)20/h1-8H,9H2,(H,46,47,48);1-2,7-8,13-14H,3-6,9-11H2,(H,21,22,23);4-7H,1-3,8-11H2,(H,19,20,21);1-2,4-5H,3,6-10H2,(H,18,19,20)/p-4
InChIKeySMANXEIYAIODEV-UHFFFAOYSA-J
MW2614.43 g/mol
LogP17.43
Rot. Bonds36

About 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate

2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate (PubChem CID 160873236) has the molecular formula C76H64Br12F2O32S4-4 and a molecular weight of 2614.43 g/mol. Its IUPAC name is 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate
PubChem CID160873236
Molecular FormulaC76H64Br12F2O32S4-4
Molecular Weight2614.43 g/mol
Exact Mass2601.25
IUPAC Name2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate
SMILESO=C(CCCC(=O)OCCS(=O)(=O)[O-])OCCc1ccc(Br)cc1.O=C(CCCC(=O)OCc1ccccc1Br)OCCS(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c(C(=O)Oc2c(Br)cc(Br)cc2Br)cc1C(=O)Oc1c(Br)cc(Br)cc1Br.O=C(OCCS(=O)(=O)[O-])C1CCC(C(=O)OCc2ccc(Br)cc2)CC1
InChIInChI=1S/C30H11Br9F2O11S.C17H21BrO7S.C15H19BrO7S.C14H17BrO7S/c31-10-1-17(34)23(18(35)2-10)50-27(43)14-8-16(29(45)52-25-21(38)5-12(33)6-22(25)39)15(28(44)51-24-19(36)3-11(32)4-20(24)37)7-13(14)26(42)49-9-30(40,41)53(46,47)48;18-15-7-1-12(2-8-15)11-25-17(20)14-5-3-13(4-6-14)16(19)24-9-10-26(21,22)23;16-13-6-4-12(5-7-13)8-9-22-14(17)2-1-3-15(18)23-10-11-24(19,20)21;15-12-5-2-1-4-11(12)10-22-14(17)7-3-6-13(16)21-8-9-23(18,19)20/h1-8H,9H2,(H,46,47,48);1-2,7-8,13-14H,3-6,9-11H2,(H,21,22,23);4-7H,1-3,8-11H2,(H,19,20,21);1-2,4-5H,3,6-10H2,(H,18,19,20)/p-4
InChIKeySMANXEIYAIODEV-UHFFFAOYSA-J
XLogP17.43
TPSA491.80 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002614.43
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate (CID 160873236) is 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate is O=C(CCCC(=O)OCCS(=O)(=O)[O-])OCCc1ccc(Br)cc1.O=C(CCCC(=O)OCc1ccccc1Br)OCCS(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c(C(=O)Oc2c(Br)cc(Br)cc2Br)cc1C(=O)Oc1c(Br)cc(Br)cc1Br.O=C(OCCS(=O)(=O)[O-])C1CCC(C(=O)OCc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate?
The InChIKey is SMANXEIYAIODEV-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H11Br9F2O11S.C17H21BrO7S.C15H19BrO7S.C14H17BrO7S/c31-10-1-17(34)23(18(35)2-10)50-27(43)14-8-16(29(45)52-25-21(38)5-12(33)6-22(25)39)15(28(44)51-24-19(36)3-11(32)4-20(24)37)7-13(14)26(42)49-9-30(40,41)53(46,47)48;18-15-7-1-12(2-8-15)11-25-17(20)14-5-3-13(4-6-14)16(19)24-9-10-26(21,22)23;16-13-6-4-12(5-7-13)8-9-22-14(17)2-1-3-15(18)23-10-11-24(19,20)21;15-12-5-2-1-4-11(12)10-22-14(17)7-3-6-13(16)21-8-9-23(18,19)20/h1-8H,9H2,(H,46,47,48);1-2,7-8,13-14H,3-6,9-11H2,(H,21,22,23);4-7H,1-3,8-11H2,(H,19,20,21);1-2,4-5H,3,6-10H2,(H,18,19,20)/p-4.
What are the key properties of 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate?
2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate has a molecular weight of 2614.43 g/mol, XLogP of 17.43, 36 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-bromophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-bromophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-bromophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 160873236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).