4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid

C35H24O5S — CID 176879778

About 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid

4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid (PubChem CID 176879778) has the molecular formula C35H24O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid
• PubChem CID: 176879778
• Molecular Formula: C35H24O5S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.13
• IUPAC Name: 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid
• SMILES: O=C(Oc1ccc(S(=O)(=O)O)c2ccccc12)C1CC2c3cc4ccccc4cc3C1c1c2ccc2ccccc12
• InChI: InChI=1S/C35H24O5S/c36-35(40-31-15-16-32(41(37,38)39)25-12-6-5-11-24(25)31)30-19-28-26-14-13-20-7-3-4-10-23(20)33(26)34(30)29-18-22-9-2-1-8-21(22)17-27(28)29/h1-18,28,30,34H,19H2,(H,37,38,39)
• InChIKey: PFIXRVVTYRNQJU-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid?

The IUPAC name of 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid (CID 176879778) is 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid?

The canonical SMILES for 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)c2ccccc12)C1CC2c3cc4ccccc4cc3C1c1c2ccc2ccccc12.

What is the InChIKey of 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid?

The InChIKey is PFIXRVVTYRNQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24O5S/c36-35(40-31-15-16-32(41(37,38)39)25-12-6-5-11-24(25)31)30-19-28-26-14-13-20-7-3-4-10-23(20)33(26)34(30)29-18-22-9-2-1-8-21(22)17-27(28)29/h1-18,28,30,34H,19H2,(H,37,38,39).

What are the key properties of 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid?

4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid has a molecular weight of 556.64 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carbonyloxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 176879778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).