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

C134H148F4O42S6-6 — CID 158710880

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

1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate (PubChem CID 158710880) has the molecular formula C134H148F4O42S6-6 and a molecular weight of 2699.01 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
• PubChem CID: 158710880
• Molecular Formula: C134H148F4O42S6-6
• Molecular Weight: 2699.01 g/mol
• Exact Mass: 2696.77
• IUPAC Name: 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
• SMILES: Cc1cc(C)c(OC(=O)C23CC4CC(CC(C(=O)OCCS(=O)(=O)[O-])(C4)C2)C3)c(C)c1.Cc1cc(C)c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCCC3C(C(=O)OCC(F)(F)S(=O)(=O)[O-])CCCC23)c(C)c1.Cc1cc(C)c(OC(=O)c2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C)c1.Cc1cc(C)c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C)c1.Cc1cc(C)c(OC(=O)c2cccc3c(C(=O)OCC(F)(F)S(=O)(=O)[O-])cccc23)c(C)c1
• InChI: InChI=1S/C23H30F2O7S.C23H20F2O7S.C23H30O7S.C23H32O7S.C23H22O7S.C19H20O7S/c2*1-13-10-14(2)20(15(3)11-13)32-22(27)19-9-5-6-16-17(19)7-4-8-18(16)21(26)31-12-23(24,25)33(28,29)30;1-14-6-15(2)19(16(3)7-14)30-21(25)23-11-17-8-18(12-23)10-22(9-17,13-23)20(24)29-4-5-31(26,27)28;2*1-14-10-15(2)21(16(3)11-14)30-23(25)20-7-5-17-12-19(6-4-18(17)13-20)22(24)29-8-9-31(26,27)28;1-12-10-13(2)17(14(3)11-12)26-19(21)16-6-4-15(5-7-16)18(20)25-8-9-27(22,23)24/h10-11,16-19H,4-9,12H2,1-3H3,(H,28,29,30);4-11H,12H2,1-3H3,(H,28,29,30);6-7,17-18H,4-5,8-13H2,1-3H3,(H,26,27,28);10-11,17-20H,4-9,12-13H2,1-3H3,(H,26,27,28);4-7,10-13H,8-9H2,1-3H3,(H,26,27,28);4-7,10-11H,8-9H2,1-3H3,(H,22,23,24)/p-6
• InChIKey: IIRVVWAPYUGDEW-UHFFFAOYSA-H
• XLogP: 21.16
• TPSA: 658.80 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2699.01
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate (CID 158710880) is 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate is Cc1cc(C)c(OC(=O)C23CC4CC(CC(C(=O)OCCS(=O)(=O)[O-])(C4)C2)C3)c(C)c1.Cc1cc(C)c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCCC3C(C(=O)OCC(F)(F)S(=O)(=O)[O-])CCCC23)c(C)c1.Cc1cc(C)c(OC(=O)c2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C)c1.Cc1cc(C)c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C)c1.Cc1cc(C)c(OC(=O)c2cccc3c(C(=O)OCC(F)(F)S(=O)(=O)[O-])cccc23)c(C)c1.

What is the InChIKey of 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The InChIKey is IIRVVWAPYUGDEW-UHFFFAOYSA-H. The full InChI is InChI=1S/C23H30F2O7S.C23H20F2O7S.C23H30O7S.C23H32O7S.C23H22O7S.C19H20O7S/c2*1-13-10-14(2)20(15(3)11-13)32-22(27)19-9-5-6-16-17(19)7-4-8-18(16)21(26)31-12-23(24,25)33(28,29)30;1-14-6-15(2)19(16(3)7-14)30-21(25)23-11-17-8-18(12-23)10-22(9-17,13-23)20(24)29-4-5-31(26,27)28;2*1-14-10-15(2)21(16(3)11-14)30-23(25)20-7-5-17-12-19(6-4-18(17)13-20)22(24)29-8-9-31(26,27)28;1-12-10-13(2)17(14(3)11-12)26-19(21)16-6-4-15(5-7-16)18(20)25-8-9-27(22,23)24/h10-11,16-19H,4-9,12H2,1-3H3,(H,28,29,30);4-11H,12H2,1-3H3,(H,28,29,30);6-7,17-18H,4-5,8-13H2,1-3H3,(H,26,27,28);10-11,17-20H,4-9,12-13H2,1-3H3,(H,26,27,28);4-7,10-13H,8-9H2,1-3H3,(H,26,27,28);4-7,10-11H,8-9H2,1-3H3,(H,22,23,24)/p-6.

What are the key properties of 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate has a molecular weight of 2699.01 g/mol, XLogP of 21.16, 36 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-trimethylphenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-trimethylphenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-trimethylphenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-trimethylphenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 158710880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).