2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate

C114H207N4O16S3+ — CID 157422070

About 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate

2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 157422070) has the molecular formula C114H207N4O16S3+ and a molecular weight of 1986.12 g/mol. Its IUPAC name is 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 157422070
• Molecular Formula: C114H207N4O16S3+
• Molecular Weight: 1986.12 g/mol
• Exact Mass: 1984.47
• IUPAC Name: 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCC12CCC(CC1=O)C2(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].O=C(OCCCS(=O)(=O)[O-])c1ccc2ccccc2c1
• InChI: InChI=1S/4C16H36N.C15H24O3S.C14H14O5S.C11H18O.C10H10O7S/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-14(19-8-3-9-20(16,17)18)13-7-6-11-4-1-2-5-12(11)10-13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;11-9(12)7-3-1-2-4-8(7)10(13)17-5-6-18(14,15)16/h4*5-16H2,1-4H3;7-11H,1-6H3,(H,16,17,18);1-2,4-7,10H,3,8-9H2,(H,16,17,18);8H,4-7H2,1-3H3;1-4H,5-6H2,(H,11,12)(H,14,15,16)/q4*+1;;;;/p-3
• InChIKey: BPNHXHVPLBZHQD-UHFFFAOYSA-K
• XLogP: 28.79
• TPSA: 278.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 63
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.12
LogP ≤ 5	28.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate (CID 157422070) is 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCC12CCC(CC1=O)C2(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].O=C(OCCCS(=O)(=O)[O-])c1ccc2ccccc2c1.

What is the InChIKey of 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is BPNHXHVPLBZHQD-UHFFFAOYSA-K. The full InChI is InChI=1S/4C16H36N.C15H24O3S.C14H14O5S.C11H18O.C10H10O7S/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-14(19-8-3-9-20(16,17)18)13-7-6-11-4-1-2-5-12(11)10-13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;11-9(12)7-3-1-2-4-8(7)10(13)17-5-6-18(14,15)16/h4*5-16H2,1-4H3;7-11H,1-6H3,(H,16,17,18);1-2,4-7,10H,3,8-9H2,(H,16,17,18);8H,4-7H2,1-3H3;1-4H,5-6H2,(H,11,12)(H,14,15,16)/q4*+1;;;;/p-3.

What are the key properties of 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate?

2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 1986.12 g/mol, XLogP of 28.79, 63 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-carboxybenzoyl)oxyethanesulfonate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;tetrakis(tetrabutylazanium);2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 157422070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).