2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid

C27H33F3O9S — CID 177111084

IUPAC2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
SMILESCC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)O)(C5)C4)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C27H33F3O9S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)38-27(28,29)30)22(31)39-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-40(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35)
InChIKeyRCLGUUARNDLVJA-UHFFFAOYSA-N
MW590.61 g/mol
LogP5.22
Rot. Bonds9

About 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid

2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 177111084) has the molecular formula C27H33F3O9S and a molecular weight of 590.61 g/mol. Its IUPAC name is 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
PubChem CID177111084
Molecular FormulaC27H33F3O9S
Molecular Weight590.61 g/mol
Exact Mass590.18
IUPAC Name2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
SMILESCC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)O)(C5)C4)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C27H33F3O9S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)38-27(28,29)30)22(31)39-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-40(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35)
InChIKeyRCLGUUARNDLVJA-UHFFFAOYSA-N
XLogP5.22
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
CID 177112194
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111101
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111100
2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
CID 153471795
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092
2-[3-(1-tert-butylcyclohexyl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112329
2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177112027
2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111867
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 177111656

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid (CID 177111084) is 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid is CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)O)(C5)C4)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?
The InChIKey is RCLGUUARNDLVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O9S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)38-27(28,29)30)22(31)39-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-40(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35).
What are the key properties of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?
2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 590.61 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).