2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate

C15H18O4S2 — CID 561951

IUPAC2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3SC4CCC3OC24)cc1
InChIInChI=1S/C15H18O4S2/c1-9-2-4-10(5-3-9)21(16,17)19-12-8-14-11-6-7-13(20-14)15(12)18-11/h2-5,11-15H,6-8H2,1H3
InChIKeyXEBMACXNXKVABP-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.50
Rot. Bonds3

About 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate

2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate (PubChem CID 561951) has the molecular formula C15H18O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate
PubChem CID561951
Molecular FormulaC15H18O4S2
Molecular Weight326.44 g/mol
Exact Mass326.06
IUPAC Name2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3SC4CCC3OC24)cc1
InChIInChI=1S/C15H18O4S2/c1-9-2-4-10(5-3-9)21(16,17)19-12-8-14-11-6-7-13(20-14)15(12)18-11/h2-5,11-15H,6-8H2,1H3
InChIKeyXEBMACXNXKVABP-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
(2S,8R)-2-(2-methoxyethyl)-8-(methoxymethyl)-5-(4-methylphenyl)sulfonyloxocane
CID 11728375
[(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 134928538
Toluene-4-sulfonic acid, 2-oxa-7-thiatricyclo[4.3.1.0(3,8)]dec-10-yl ester
CID 563993
Toluene-4-sulfonic acid, 2,2-dimethyl-4-(2-methyl-[1,3]dithian-2-ylmethyl)tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl ester
CID 583684
(2S,6S)-2-ethyl-6-[(4-methylphenyl)sulfonylmethyl]oxane
CID 102094908
(2R,3R)-2-[(4-methylphenyl)sulfonylmethyl]oxan-3-ol
CID 102471470
[Dimethyl-[4-(oxolan-2-yl)butyl]-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 12961736
[5-(1,3-Dithian-2-yl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 19890851
Benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate
CID 23326754

Frequently Asked Questions

What is the IUPAC name of 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate?
The IUPAC name of 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate (CID 561951) is 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate?
The canonical SMILES for 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC3SC4CCC3OC24)cc1.
What is the InChIKey of 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate?
The InChIKey is XEBMACXNXKVABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S2/c1-9-2-4-10(5-3-9)21(16,17)19-12-8-14-11-6-7-13(20-14)15(12)18-11/h2-5,11-15H,6-8H2,1H3.
What are the key properties of 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate?
2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate has a molecular weight of 326.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-7-thiatricyclo[4.4.0.03,8]decan-4-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 561951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).