benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane

C20H25NO4S — CID 91403608

IUPACbenzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCN1CC[C@H]2O[C@H]2C1.Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1
InChIInChI=1S/C14H14O3S.C6H11NO/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13;1-7-3-2-5-6(4-7)8-5/h2-10H,11H2,1H3;5-6H,2-4H2,1H3/t;5-,6+/m.1/s1
InChIKeyUHBAQTOGZXWLIP-BCBTXJGPSA-N
MW375.49 g/mol
LogP2.99
Rot. Bonds4

About benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane

benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 91403608) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Namebenzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID91403608
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namebenzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCN1CC[C@H]2O[C@H]2C1.Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1
InChIInChI=1S/C14H14O3S.C6H11NO/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13;1-7-3-2-5-6(4-7)8-5/h2-10H,11H2,1H3;5-6H,2-4H2,1H3/t;5-,6+/m.1/s1
InChIKeyUHBAQTOGZXWLIP-BCBTXJGPSA-N
XLogP2.99
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane with MolForge

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Launch Full Analysis

Related Compounds

(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
CID 158339073
CID 158339073
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 91257186
2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate
CID 88628172
[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101410026

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane (CID 91403608) is benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane is CN1CC[C@H]2O[C@H]2C1.Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is UHBAQTOGZXWLIP-BCBTXJGPSA-N. The full InChI is InChI=1S/C14H14O3S.C6H11NO/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13;1-7-3-2-5-6(4-7)8-5/h2-10H,11H2,1H3;5-6H,2-4H2,1H3/t;5-,6+/m.1/s1.
What are the key properties of benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 375.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methylbenzenesulfonate;(1S,6R)-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 91403608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).