[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane

C15H23NO4S3 — CID 161470733

IUPAC[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCN3C(=O)CC[C@H]3C2)cc1.S.S
InChIInChI=1S/C15H19NO4S.2H2S/c1-11-2-5-14(6-3-11)21(18,19)20-13-8-9-16-12(10-13)4-7-15(16)17;;/h2-3,5-6,12-13H,4,7-10H2,1H3;2*1H2/t12-,13-;;/m0../s1
InChIKeyWDAUAYMFTSMICN-NJHZPMQHSA-N
MW377.55 g/mol
LogP2.08
Rot. Bonds3

About [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane

[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane (PubChem CID 161470733) has the molecular formula C15H23NO4S3 and a molecular weight of 377.55 g/mol. Its IUPAC name is [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane.

Molecular Properties

Compound Name[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane
PubChem CID161470733
Molecular FormulaC15H23NO4S3
Molecular Weight377.55 g/mol
Exact Mass377.08
IUPAC Name[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCN3C(=O)CC[C@H]3C2)cc1.S.S
InChIInChI=1S/C15H19NO4S.2H2S/c1-11-2-5-14(6-3-11)21(18,19)20-13-8-9-16-12(10-13)4-7-15(16)17;;/h2-3,5-6,12-13H,4,7-10H2,1H3;2*1H2/t12-,13-;;/m0../s1
InChIKeyWDAUAYMFTSMICN-NJHZPMQHSA-N
XLogP2.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.08
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

[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
CID 87547931
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate
CID 168945269
[(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate
CID 88748982
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840

Frequently Asked Questions

What is the IUPAC name of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane?
The IUPAC name of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane (CID 161470733) is [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane.
What is the SMILES notation for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane?
The canonical SMILES for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane is Cc1ccc(S(=O)(=O)O[C@H]2CCN3C(=O)CC[C@H]3C2)cc1.S.S.
What is the InChIKey of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane?
The InChIKey is WDAUAYMFTSMICN-NJHZPMQHSA-N. The full InChI is InChI=1S/C15H19NO4S.2H2S/c1-11-2-5-14(6-3-11)21(18,19)20-13-8-9-16-12(10-13)4-7-15(16)17;;/h2-3,5-6,12-13H,4,7-10H2,1H3;2*1H2/t12-,13-;;/m0../s1.
What are the key properties of [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane?
[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane has a molecular weight of 377.55 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane is sourced from PubChem (CID 161470733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).