2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid

C24H30F3NO5S — CID 126604252

IUPAC2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(C(=O)NCCS(=O)(=O)O)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C24H30F3NO5S/c1-23(2,3)17-6-8-18(9-7-17)33-20-11-5-15-14-16(22(29)28-12-13-34(30,31)32)4-10-19(15)21(20)24(25,26)27/h4-5,10-11,14,17-18H,6-9,12-13H2,1-3H3,(H,28,29)(H,30,31,32)
InChIKeyBXOTWQDRJUZFGE-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.46
Rot. Bonds6

About 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid

2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 126604252) has the molecular formula C24H30F3NO5S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid
PubChem CID126604252
Molecular FormulaC24H30F3NO5S
Molecular Weight501.57 g/mol
Exact Mass501.18
IUPAC Name2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(C(=O)NCCS(=O)(=O)O)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C24H30F3NO5S/c1-23(2,3)17-6-8-18(9-7-17)33-20-11-5-15-14-16(22(29)28-12-13-34(30,31)32)4-10-19(15)21(20)24(25,26)27/h4-5,10-11,14,17-18H,6-9,12-13H2,1-3H3,(H,28,29)(H,30,31,32)
InChIKeyBXOTWQDRJUZFGE-UHFFFAOYSA-N
XLogP5.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid (CID 126604252) is 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid is CC(C)(C)C1CCC(Oc2ccc3cc(C(=O)NCCS(=O)(=O)O)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid?
The InChIKey is BXOTWQDRJUZFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO5S/c1-23(2,3)17-6-8-18(9-7-17)33-20-11-5-15-14-16(22(29)28-12-13-34(30,31)32)4-10-19(15)21(20)24(25,26)27/h4-5,10-11,14,17-18H,6-9,12-13H2,1-3H3,(H,28,29)(H,30,31,32).
What are the key properties of 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid?
2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 501.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 126604252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).