[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate

C39H44O12S4 — CID 15738861

IUPAC[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CC3(C2)CC(COS(=O)(=O)c2ccc(C)cc2)(COS(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C39H44O12S4/c1-29-5-13-33(14-6-29)52(40,41)48-25-38(26-49-53(42,43)34-15-7-30(2)8-16-34)21-37(22-38)23-39(24-37,27-50-54(44,45)35-17-9-31(3)10-18-35)28-51-55(46,47)36-19-11-32(4)12-20-36/h5-20H,21-28H2,1-4H3
InChIKeySZENQBAAMWLKBG-UHFFFAOYSA-N
MW833.04 g/mol
LogP6.39
Rot. Bonds16

About [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate

[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 15738861) has the molecular formula C39H44O12S4 and a molecular weight of 833.04 g/mol. Its IUPAC name is [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
PubChem CID15738861
Molecular FormulaC39H44O12S4
Molecular Weight833.04 g/mol
Exact Mass832.17
IUPAC Name[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CC3(C2)CC(COS(=O)(=O)c2ccc(C)cc2)(COS(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C39H44O12S4/c1-29-5-13-33(14-6-29)52(40,41)48-25-38(26-49-53(42,43)34-15-7-30(2)8-16-34)21-37(22-38)23-39(24-37,27-50-54(44,45)35-17-9-31(3)10-18-35)28-51-55(46,47)36-19-11-32(4)12-20-36/h5-20H,21-28H2,1-4H3
InChIKeySZENQBAAMWLKBG-UHFFFAOYSA-N
XLogP6.39
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.04
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885

Frequently Asked Questions

What is the IUPAC name of [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate (CID 15738861) is [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CC3(C2)CC(COS(=O)(=O)c2ccc(C)cc2)(COS(=O)(=O)c2ccc(C)cc2)C3)cc1.
What is the InChIKey of [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SZENQBAAMWLKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O12S4/c1-29-5-13-33(14-6-29)52(40,41)48-25-38(26-49-53(42,43)34-15-7-30(2)8-16-34)21-37(22-38)23-39(24-37,27-50-54(44,45)35-17-9-31(3)10-18-35)28-51-55(46,47)36-19-11-32(4)12-20-36/h5-20H,21-28H2,1-4H3.
What are the key properties of [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate?
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 833.04 g/mol, XLogP of 6.39, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15738861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).