(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate

C32H42O8S2 — CID 89027604

About (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate (PubChem CID 89027604) has the molecular formula C32H42O8S2 and a molecular weight of 618.81 g/mol. Its IUPAC name is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate.

Molecular Properties

• Compound Name: (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate
• PubChem CID: 89027604
• Molecular Formula: C32H42O8S2
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.23
• IUPAC Name: (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate
• SMILES: CC1(C)C2CC(OS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)cc4)cc3)C(C)(O)C1C2
• InChI: InChI=1S/C32H42O8S2/c1-29(2)21-15-25(29)31(5,33)27(17-21)39-41(35,36)23-11-7-19(8-12-23)20-9-13-24(14-10-20)42(37,38)40-28-18-22-16-26(30(22,3)4)32(28,6)34/h7-14,21-22,25-28,33-34H,15-18H2,1-6H3
• InChIKey: CQHBCLCMJBQDDW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate?

The IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate (CID 89027604) is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate.

What is the SMILES notation for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate?

The canonical SMILES for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate is CC1(C)C2CC(OS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)cc4)cc3)C(C)(O)C1C2.

What is the InChIKey of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate?

The InChIKey is CQHBCLCMJBQDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O8S2/c1-29(2)21-15-25(29)31(5,33)27(17-21)39-41(35,36)23-11-7-19(8-12-23)20-9-13-24(14-10-20)42(37,38)40-28-18-22-16-26(30(22,3)4)32(28,6)34/h7-14,21-22,25-28,33-34H,15-18H2,1-6H3.

What are the key properties of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate?

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate has a molecular weight of 618.81 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-[4-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]benzenesulfonate is sourced from PubChem (CID 89027604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).