(4-tert-butylcyclohexyl) quinoline-8-sulfonate

C19H25NO3S — CID 14266014

IUPAC(4-tert-butylcyclohexyl) quinoline-8-sulfonate
SMILESCC(C)(C)C1CCC(OS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C19H25NO3S/c1-19(2,3)15-9-11-16(12-10-15)23-24(21,22)17-8-4-6-14-7-5-13-20-18(14)17/h4-8,13,15-16H,9-12H2,1-3H3
InChIKeyGORUXVDQUBCFQD-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.55
Rot. Bonds3

About (4-tert-butylcyclohexyl) quinoline-8-sulfonate

(4-tert-butylcyclohexyl) quinoline-8-sulfonate (PubChem CID 14266014) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) quinoline-8-sulfonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) quinoline-8-sulfonate
PubChem CID14266014
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(4-tert-butylcyclohexyl) quinoline-8-sulfonate
SMILESCC(C)(C)C1CCC(OS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C19H25NO3S/c1-19(2,3)15-9-11-16(12-10-15)23-24(21,22)17-8-4-6-14-7-5-13-20-18(14)17/h4-8,13,15-16H,9-12H2,1-3H3
InChIKeyGORUXVDQUBCFQD-UHFFFAOYSA-N
XLogP4.55
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-tert-butylcyclohexyl)oxy-1-quinolin-8-ylmethanimine
CID 91826159
N-[4-(2-methylbutan-2-yl)cyclohexyl]quinoline-8-sulfonamide
CID 22772493
N-(4-tert-butylcyclohexyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 58702062
(2-methoxyphenyl) quinoline-8-sulfonate
CID 15944591
8-methylsulfanylsulfonylquinoline
CID 913226
N-cycloheptylquinoline-8-sulfonamide
CID 3244108
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
N-(1-methylpiperidin-4-yl)quinoline-8-sulfonamide
CID 22772541
8-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylquinoline
CID 2738249
cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate
CID 7065271
2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate
CID 102369873
methyl 2-methyl-2-(quinolin-8-ylsulfonylamino)propanoate
CID 71246852

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) quinoline-8-sulfonate?
The IUPAC name of (4-tert-butylcyclohexyl) quinoline-8-sulfonate (CID 14266014) is (4-tert-butylcyclohexyl) quinoline-8-sulfonate.
What is the SMILES notation for (4-tert-butylcyclohexyl) quinoline-8-sulfonate?
The canonical SMILES for (4-tert-butylcyclohexyl) quinoline-8-sulfonate is CC(C)(C)C1CCC(OS(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) quinoline-8-sulfonate?
The InChIKey is GORUXVDQUBCFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-19(2,3)15-9-11-16(12-10-15)23-24(21,22)17-8-4-6-14-7-5-13-20-18(14)17/h4-8,13,15-16H,9-12H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl) quinoline-8-sulfonate?
(4-tert-butylcyclohexyl) quinoline-8-sulfonate has a molecular weight of 347.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) quinoline-8-sulfonate is sourced from PubChem (CID 14266014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).