2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

C25H30F3O6S- — CID 177111281

IUPAC2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C25H31F3O6S/c1-13(2)24(12-17-10-19(24)22-15-4-3-14(9-15)21(17)22)34-20-11-16(5-6-18(20)25(26,27)28)23(29)33-7-8-35(30,31)32/h5-6,11,13-15,17,19,21-22H,3-4,7-10,12H2,1-2H3,(H,30,31,32)/p-1
InChIKeyIMGWVAJNDACZEW-UHFFFAOYSA-M
MW515.57 g/mol
LogP4.88
Rot. Bonds7

About 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177111281) has the molecular formula C25H30F3O6S- and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
PubChem CID177111281
Molecular FormulaC25H30F3O6S-
Molecular Weight515.57 g/mol
Exact Mass515.17
IUPAC Name2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C25H31F3O6S/c1-13(2)24(12-17-10-19(24)22-15-4-3-14(9-15)21(17)22)34-20-11-16(5-6-18(20)25(26,27)28)23(29)33-7-8-35(30,31)32/h5-6,11,13-15,17,19,21-22H,3-4,7-10,12H2,1-2H3,(H,30,31,32)/p-1
InChIKeyIMGWVAJNDACZEW-UHFFFAOYSA-M
XLogP4.88
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177111281) is 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is CC(C)C1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
The InChIKey is IMGWVAJNDACZEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31F3O6S/c1-13(2)24(12-17-10-19(24)22-15-4-3-14(9-15)21(17)22)34-20-11-16(5-6-18(20)25(26,27)28)23(29)33-7-8-35(30,31)32/h5-6,11,13-15,17,19,21-22H,3-4,7-10,12H2,1-2H3,(H,30,31,32)/p-1.
What are the key properties of 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?
2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 515.57 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).