4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid

C22H28O6S — CID 164731936

IUPAC4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C1C2CC3CC1CC(C1(O)CCCC1)(C3)C2
InChIInChI=1S/C22H28O6S/c23-20(28-17-3-5-18(6-4-17)29(25,26)27)19-15-9-14-10-16(19)13-21(11-14,12-15)22(24)7-1-2-8-22/h3-6,14-16,19,24H,1-2,7-13H2,(H,25,26,27)
InChIKeyBCQOVDHCXIGFIN-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.59
Rot. Bonds4

About 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid

4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid (PubChem CID 164731936) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid
PubChem CID164731936
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Name4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C1C2CC3CC1CC(C1(O)CCCC1)(C3)C2
InChIInChI=1S/C22H28O6S/c23-20(28-17-3-5-18(6-4-17)29(25,26)27)19-15-9-14-10-16(19)13-21(11-14,12-15)22(24)7-1-2-8-22/h3-6,14-16,19,24H,1-2,7-13H2,(H,25,26,27)
InChIKeyBCQOVDHCXIGFIN-UHFFFAOYSA-N
XLogP3.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid (CID 164731936) is 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)cc1)C1C2CC3CC1CC(C1(O)CCCC1)(C3)C2.
What is the InChIKey of 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid?
The InChIKey is BCQOVDHCXIGFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S/c23-20(28-17-3-5-18(6-4-17)29(25,26)27)19-15-9-14-10-16(19)13-21(11-14,12-15)22(24)7-1-2-8-22/h3-6,14-16,19,24H,1-2,7-13H2,(H,25,26,27).
What are the key properties of 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid?
4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid has a molecular weight of 420.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-hydroxycyclopentyl)adamantane-2-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 164731936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).