spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate

C18H19NO5S — CID 10406284

IUPACspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(n2)CCC2(C3)OCCO2)cc1
InChIInChI=1S/C18H19NO5S/c1-13-2-5-15(6-3-13)25(20,21)24-17-7-4-14-12-18(22-10-11-23-18)9-8-16(14)19-17/h2-7H,8-12H2,1H3
InChIKeyFXMUDMMSNXYSKT-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.39
Rot. Bonds3

About spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate

spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate (PubChem CID 10406284) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate
PubChem CID10406284
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namespiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(n2)CCC2(C3)OCCO2)cc1
InChIInChI=1S/C18H19NO5S/c1-13-2-5-15(6-3-13)25(20,21)24-17-7-4-14-12-18(22-10-11-23-18)9-8-16(14)19-17/h2-7H,8-12H2,1H3
InChIKeyFXMUDMMSNXYSKT-UHFFFAOYSA-N
XLogP2.39
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678
(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
CID 52921066
[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
CID 10401461
(4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 87436014
7-(4-methylphenyl)sulfonylspiro[6,8-dihydro-3H-furo[2,3-e]isoindole-2,2'-oxolane]
CID 102521195
(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate
CID 86674768
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate?
The IUPAC name of spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate (CID 10406284) is spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate.
What is the SMILES notation for spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate?
The canonical SMILES for spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(n2)CCC2(C3)OCCO2)cc1.
What is the InChIKey of spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate?
The InChIKey is FXMUDMMSNXYSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13-2-5-15(6-3-13)25(20,21)24-17-7-4-14-12-18(22-10-11-23-18)9-8-16(14)19-17/h2-7H,8-12H2,1H3.
What are the key properties of spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate?
spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate has a molecular weight of 361.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 10406284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).