3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate

C44H36Br6F6O14S2-2 — CID 159518049

About 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate

3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 159518049) has the molecular formula C44H36Br6F6O14S2-2 and a molecular weight of 1446.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 159518049
• Molecular Formula: C44H36Br6F6O14S2-2
• Molecular Weight: 1446.30 g/mol
• Exact Mass: 1439.66
• IUPAC Name: 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
• SMILES: CC(CS(=O)(=O)[O-])(OC(=O)C1CCCC2C(C(=O)Oc3c(Br)cc(Br)cc3Br)CCCC12)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cccc2c(C(=O)Oc3c(Br)cc(Br)cc3Br)cccc12)C(F)(F)F
• InChI: InChI=1S/C22H24Br3F3O7S.C22H14Br3F3O7S/c2*1-21(22(26,27)28,10-36(31,32)33)35-20(30)15-7-3-4-12-13(15)5-2-6-14(12)19(29)34-18-16(24)8-11(23)9-17(18)25/h8-9,12-15H,2-7,10H2,1H3,(H,31,32,33);2-9H,10H2,1H3,(H,31,32,33)/p-2
• InChIKey: MBLNRPJXSPKIME-UHFFFAOYSA-L
• XLogP: 12.49
• TPSA: 219.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.30
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (CID 159518049) is 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate is CC(CS(=O)(=O)[O-])(OC(=O)C1CCCC2C(C(=O)Oc3c(Br)cc(Br)cc3Br)CCCC12)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cccc2c(C(=O)Oc3c(Br)cc(Br)cc3Br)cccc12)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is MBLNRPJXSPKIME-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24Br3F3O7S.C22H14Br3F3O7S/c2*1-21(22(26,27)28,10-36(31,32)33)35-20(30)15-7-3-4-12-13(15)5-2-6-14(12)19(29)34-18-16(24)8-11(23)9-17(18)25/h8-9,12-15H,2-7,10H2,1H3,(H,31,32,33);2-9H,10H2,1H3,(H,31,32,33)/p-2.

What are the key properties of 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 1446.30 g/mol, XLogP of 12.49, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159518049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).