[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate

C24H30O12S4 — CID 12868730

IUPAC[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(COS(C)(=O)=O)C2c3ccccc3C(c3ccccc32)C1(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C24H30O12S4/c1-37(25,26)33-13-23(14-34-38(2,27)28)21-17-9-5-7-11-19(17)22(20-12-8-6-10-18(20)21)24(23,15-35-39(3,29)30)16-36-40(4,31)32/h5-12,21-22H,13-16H2,1-4H3
InChIKeyPJBMTLVWUOQRSP-UHFFFAOYSA-N
MW638.76 g/mol
LogP1.15
Rot. Bonds12

About [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate

[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate (PubChem CID 12868730) has the molecular formula C24H30O12S4 and a molecular weight of 638.76 g/mol. Its IUPAC name is [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate
PubChem CID12868730
Molecular FormulaC24H30O12S4
Molecular Weight638.76 g/mol
Exact Mass638.06
IUPAC Name[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(COS(C)(=O)=O)C2c3ccccc3C(c3ccccc32)C1(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C24H30O12S4/c1-37(25,26)33-13-23(14-34-38(2,27)28)21-17-9-5-7-11-19(17)22(20-12-8-6-10-18(20)21)24(23,15-35-39(3,29)30)16-36-40(4,31)32/h5-12,21-22H,13-16H2,1-4H3
InChIKeyPJBMTLVWUOQRSP-UHFFFAOYSA-N
XLogP1.15
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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(2-benzylphenyl)methyl methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate?
The IUPAC name of [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate (CID 12868730) is [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate.
What is the SMILES notation for [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate?
The canonical SMILES for [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate is CS(=O)(=O)OCC1(COS(C)(=O)=O)C2c3ccccc3C(c3ccccc32)C1(COS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate?
The InChIKey is PJBMTLVWUOQRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O12S4/c1-37(25,26)33-13-23(14-34-38(2,27)28)21-17-9-5-7-11-19(17)22(20-12-8-6-10-18(20)21)24(23,15-35-39(3,29)30)16-36-40(4,31)32/h5-12,21-22H,13-16H2,1-4H3.
What are the key properties of [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate?
[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate has a molecular weight of 638.76 g/mol, XLogP of 1.15, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate is sourced from PubChem (CID 12868730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).