1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate

C40H30Br6F4O14S2-2 — CID 158476512

IUPAC1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCC2C(C(=O)Oc3c(Br)cc(Br)cc3Br)CCCC12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(Br)cc(Br)cc3Br)cccc12
InChIInChI=1S/C20H21Br3F2O7S.C20H11Br3F2O7S/c2*21-10-7-15(22)17(16(23)8-10)32-19(27)14-6-2-3-11-12(14)4-1-5-13(11)18(26)31-9-20(24,25)33(28,29)30/h7-8,11-14H,1-6,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30)/p-2
InChIKeyHGZTUAXMXQNAEP-UHFFFAOYSA-L
MW1354.22 g/mol
LogP11.03
Rot. Bonds12

About 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate (PubChem CID 158476512) has the molecular formula C40H30Br6F4O14S2-2 and a molecular weight of 1354.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate
PubChem CID158476512
Molecular FormulaC40H30Br6F4O14S2-2
Molecular Weight1354.22 g/mol
Exact Mass1347.61
IUPAC Name1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCC2C(C(=O)Oc3c(Br)cc(Br)cc3Br)CCCC12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(Br)cc(Br)cc3Br)cccc12
InChIInChI=1S/C20H21Br3F2O7S.C20H11Br3F2O7S/c2*21-10-7-15(22)17(16(23)8-10)32-19(27)14-6-2-3-11-12(14)4-1-5-13(11)18(26)31-9-20(24,25)33(28,29)30/h7-8,11-14H,1-6,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30)/p-2
InChIKeyHGZTUAXMXQNAEP-UHFFFAOYSA-L
XLogP11.03
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.22
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate with MolForge

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Related Compounds

1,1-Difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate
CID 145751333
1,1-Difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate
CID 145751343
1,1,3,3,3-Pentafluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
CID 145751365
1,1-Difluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate
CID 145751369
3,3,3-Trifluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 145751371
2-[3,5-Bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 145751375
1,1-Difluoro-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxyethanesulfonate
CID 145751395
2-[3,5-Bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
CID 157090697
1,1-Difluoro-2-oxo-2-(2,4,6-tribromophenoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;(4-fluorophenyl)-phenyliodanium;bis(phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium);3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate
CID 157529176
2-[3,5-Bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxyethanesulfonate
CID 157540001
1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
CID 158097957
3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-tribromophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-tribromophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 158224114

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate (CID 158476512) is 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCC2C(C(=O)Oc3c(Br)cc(Br)cc3Br)CCCC12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(Br)cc(Br)cc3Br)cccc12.
What is the InChIKey of 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate?
The InChIKey is HGZTUAXMXQNAEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21Br3F2O7S.C20H11Br3F2O7S/c2*21-10-7-15(22)17(16(23)8-10)32-19(27)14-6-2-3-11-12(14)4-1-5-13(11)18(26)31-9-20(24,25)33(28,29)30/h7-8,11-14H,1-6,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30)/p-2.
What are the key properties of 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate has a molecular weight of 1354.22 g/mol, XLogP of 11.03, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 158476512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).