[(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate

C22H24O7S2 — CID 135045391

IUPAC[(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate
SMILESC=CCC(C/C=C\COC(=O)OC)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O7S2/c1-3-16-22(17-10-11-18-29-21(23)28-2,30(24,25)19-12-6-4-7-13-19)31(26,27)20-14-8-5-9-15-20/h3-15H,1,16-18H2,2H3/b11-10-
InChIKeyVEQAPVRNWAOPJZ-KHPPLWFESA-N
MW464.56 g/mol
LogP3.94
Rot. Bonds10

About [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate

[(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate (PubChem CID 135045391) has the molecular formula C22H24O7S2 and a molecular weight of 464.56 g/mol. Its IUPAC name is [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate
PubChem CID135045391
Molecular FormulaC22H24O7S2
Molecular Weight464.56 g/mol
Exact Mass464.10
IUPAC Name[(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate
SMILESC=CCC(C/C=C\COC(=O)OC)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O7S2/c1-3-16-22(17-10-11-18-29-21(23)28-2,30(24,25)19-12-6-4-7-13-19)31(26,27)20-14-8-5-9-15-20/h3-15H,1,16-18H2,2H3/b11-10-
InChIKeyVEQAPVRNWAOPJZ-KHPPLWFESA-N
XLogP3.94
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
1,1-Bis(phenylsulphonyl)-2-ethoxyethene
CID 12400938
3,5-Bis(phenylsulfonyl)-3,6-dihydro-2H-pyran
CID 361139
[(E)-4-(benzenesulfonyl)but-3-en-2-yl] ethyl carbonate
CID 10493298
[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
CID 11026712
Methyl (2E)-4-(methoxymethoxy)-2-(phenylsulfonyl)-2-pentenoate
CID 11045251
methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate
CID 11058334
[(Z)-5,5-bis(benzenesulfonyl)oct-2-en-7-ynyl] acetate
CID 16059523
[(Z)-3-(benzenesulfonyl)hept-2-enyl] acetate
CID 42597140
5-[4,4-Bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one
CID 86071804
1-[2-(Benzenesulfonyl)buta-2,3-dienoxy]buta-2,3-dien-2-ylsulfonylbenzene
CID 102279382
[(E,4S)-4-[(2S,3R)-5,5-bis(benzenesulfonyl)-3-trimethylsilyloxypentan-2-yl]oxyhex-2-enyl] methyl carbonate
CID 134882652

Frequently Asked Questions

What is the IUPAC name of [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate?
The IUPAC name of [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate (CID 135045391) is [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate.
What is the SMILES notation for [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate?
The canonical SMILES for [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate is C=CCC(C/C=C\COC(=O)OC)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate?
The InChIKey is VEQAPVRNWAOPJZ-KHPPLWFESA-N. The full InChI is InChI=1S/C22H24O7S2/c1-3-16-22(17-10-11-18-29-21(23)28-2,30(24,25)19-12-6-4-7-13-19)31(26,27)20-14-8-5-9-15-20/h3-15H,1,16-18H2,2H3/b11-10-.
What are the key properties of [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate?
[(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate has a molecular weight of 464.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] methyl carbonate is sourced from PubChem (CID 135045391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).