4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid

C30H42O6S2 — CID 163443545

About 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid

4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 163443545) has the molecular formula C30H42O6S2 and a molecular weight of 562.79 g/mol. Its IUPAC name is 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid
• PubChem CID: 163443545
• Molecular Formula: C30H42O6S2
• Molecular Weight: 562.79 g/mol
• Exact Mass: 562.24
• IUPAC Name: 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid
• SMILES: CC(C)c1cc(OS(=O)(=O)c2ccc(C3C/C=C\CCCCCCCC3)cc2)cc(C(C)C)c1S(=O)(=O)O
• InChI: InChI=1S/C30H42O6S2/c1-22(2)28-20-26(21-29(23(3)4)30(28)37(31,32)33)36-38(34,35)27-18-16-25(17-19-27)24-14-12-10-8-6-5-7-9-11-13-15-24/h10,12,16-24H,5-9,11,13-15H2,1-4H3,(H,31,32,33)/b12-10-
• InChIKey: BAOXGAXWPPHGAX-BENRWUELSA-N
• XLogP: 8.11
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.79
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid?

The IUPAC name of 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid (CID 163443545) is 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid.

What is the SMILES notation for 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid?

The canonical SMILES for 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(OS(=O)(=O)c2ccc(C3C/C=C\CCCCCCCC3)cc2)cc(C(C)C)c1S(=O)(=O)O.

What is the InChIKey of 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid?

The InChIKey is BAOXGAXWPPHGAX-BENRWUELSA-N. The full InChI is InChI=1S/C30H42O6S2/c1-22(2)28-20-26(21-29(23(3)4)30(28)37(31,32)33)36-38(34,35)27-18-16-25(17-19-27)24-14-12-10-8-6-5-7-9-11-13-15-24/h10,12,16-24H,5-9,11,13-15H2,1-4H3,(H,31,32,33)/b12-10-.

What are the key properties of 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid?

4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 562.79 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 163443545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).