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'}

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Related Compounds

4-(cycloicosanecarbonyloxy)benzenesulfonic acid
CID 56638838
4-(4-tricyclo[5.3.1.13,9]dodecanyloxy)benzenesulfonic acid
CID 134464473
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
4-(adamantane-2-carbonyloxy)benzoic acid
CID 90679188
4-(1-adamantyl)benzenesulfonic acid
CID 58030638
(4-ethylphenyl) adamantane-2-carboxylate
CID 140653905
CID 131871996
CID 131871996
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882

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).