2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid

C68H112O30S6 — CID 158666874

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid (PubChem CID 158666874) has the molecular formula C68H112O30S6 and a molecular weight of 1602.02 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid
• PubChem CID: 158666874
• Molecular Formula: C68H112O30S6
• Molecular Weight: 1602.02 g/mol
• Exact Mass: 1600.56
• IUPAC Name: 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid
• SMILES: CC1(C)C2CCC1(C)C(C(=O)OCCS(=O)(=O)O)C2.O=C(OCCS(=O)(=O)O)C1CC2CC1C1C3CCC(C3)C21.O=C(OCCS(=O)(=O)O)C1CC2CCC1C2.O=C(OCCS(=O)(=O)O)C1CCC2CCCCC2C1.O=C(OCCS(=O)(=O)O)C1CCCC1.O=C(OCCS(=O)(=O)O)C1CCCCC1
• InChI: InChI=1S/C15H22O5S.2C13H22O5S.C10H16O5S.C9H16O5S.C8H14O5S/c16-15(20-3-4-21(17,18)19)12-7-10-6-11(12)14-9-2-1-8(5-9)13(10)14;1-12(2)9-4-5-13(12,3)10(8-9)11(14)18-6-7-19(15,16)17;14-13(18-7-8-19(15,16)17)12-6-5-10-3-1-2-4-11(10)9-12;11-10(15-3-4-16(12,13)14)9-6-7-1-2-8(9)5-7;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;9-8(7-3-1-2-4-7)13-5-6-14(10,11)12/h8-14H,1-7H2,(H,17,18,19);9-10H,4-8H2,1-3H3,(H,15,16,17);10-12H,1-9H2,(H,15,16,17);7-9H,1-6H2,(H,12,13,14);8H,1-7H2,(H,11,12,13);7H,1-6H2,(H,10,11,12)
• InChIKey: IDLUNJPOCPDXOR-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 484.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.02
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid?

The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid (CID 158666874) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid.

What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid?

The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid is CC1(C)C2CCC1(C)C(C(=O)OCCS(=O)(=O)O)C2.O=C(OCCS(=O)(=O)O)C1CC2CC1C1C3CCC(C3)C21.O=C(OCCS(=O)(=O)O)C1CC2CCC1C2.O=C(OCCS(=O)(=O)O)C1CCC2CCCCC2C1.O=C(OCCS(=O)(=O)O)C1CCCC1.O=C(OCCS(=O)(=O)O)C1CCCCC1.

What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid?

The InChIKey is IDLUNJPOCPDXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S.2C13H22O5S.C10H16O5S.C9H16O5S.C8H14O5S/c16-15(20-3-4-21(17,18)19)12-7-10-6-11(12)14-9-2-1-8(5-9)13(10)14;1-12(2)9-4-5-13(12,3)10(8-9)11(14)18-6-7-19(15,16)17;14-13(18-7-8-19(15,16)17)12-6-5-10-3-1-2-4-11(10)9-12;11-10(15-3-4-16(12,13)14)9-6-7-1-2-8(9)5-7;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;9-8(7-3-1-2-4-7)13-5-6-14(10,11)12/h8-14H,1-7H2,(H,17,18,19);9-10H,4-8H2,1-3H3,(H,15,16,17);10-12H,1-9H2,(H,15,16,17);7-9H,1-6H2,(H,12,13,14);8H,1-7H2,(H,11,12,13);7H,1-6H2,(H,10,11,12).

What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid?

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid has a molecular weight of 1602.02 g/mol, XLogP of 8.10, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 158666874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).