2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate

C15H18O4S2 — CID 563993

IUPAC2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC4SC2CCC4O3)cc1
InChIInChI=1S/C15H18O4S2/c1-9-2-4-10(5-3-9)21(16,17)19-15-12-8-14-11(18-12)6-7-13(15)20-14/h2-5,11-15H,6-8H2,1H3
InChIKeyUEGYSPAUDITKNU-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.50
Rot. Bonds3

About 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate

2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate (PubChem CID 563993) has the molecular formula C15H18O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate
PubChem CID563993
Molecular FormulaC15H18O4S2
Molecular Weight326.44 g/mol
Exact Mass326.06
IUPAC Name2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC4SC2CCC4O3)cc1
InChIInChI=1S/C15H18O4S2/c1-9-2-4-10(5-3-9)21(16,17)19-15-12-8-14-11(18-12)6-7-13(15)20-14/h2-5,11-15H,6-8H2,1H3
InChIKeyUEGYSPAUDITKNU-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[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
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
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
CID 10905817
(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane
CID 134847181
[(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methyl-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 134928538
(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
CID 134936612

Frequently Asked Questions

What is the IUPAC name of 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate?
The IUPAC name of 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate (CID 563993) is 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate?
The canonical SMILES for 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC4SC2CCC4O3)cc1.
What is the InChIKey of 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate?
The InChIKey is UEGYSPAUDITKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S2/c1-9-2-4-10(5-3-9)21(16,17)19-15-12-8-14-11(18-12)6-7-13(15)20-14/h2-5,11-15H,6-8H2,1H3.
What are the key properties of 2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate?
2-oxa-7-thiatricyclo[4.3.1.03,8]decan-10-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[4.3.1.03,8]decan-10-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 563993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).