[(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene

C26H26O5S2 — CID 102462467

IUPAC[(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene
SMILESC=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@@H]1[C@@H](OC)c1ccccc1
InChIInChI=1S/C26H26O5S2/c1-20-18-26(32(27,28)22-14-8-4-9-15-22,33(29,30)23-16-10-5-11-17-23)19-24(20)25(31-2)21-12-6-3-7-13-21/h3-17,24-25H,1,18-19H2,2H3/t24-,25-/m0/s1
InChIKeyZCCSFMUPWMZALC-DQEYMECFSA-N
MW482.62 g/mol
LogP4.98
Rot. Bonds7

About [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene

[(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene (PubChem CID 102462467) has the molecular formula C26H26O5S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene.

Molecular Properties

Compound Name[(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene
PubChem CID102462467
Molecular FormulaC26H26O5S2
Molecular Weight482.62 g/mol
Exact Mass482.12
IUPAC Name[(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene
SMILESC=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@@H]1[C@@H](OC)c1ccccc1
InChIInChI=1S/C26H26O5S2/c1-20-18-26(32(27,28)22-14-8-4-9-15-22,33(29,30)23-16-10-5-11-17-23)19-24(20)25(31-2)21-12-6-3-7-13-21/h3-17,24-25H,1,18-19H2,2H3/t24-,25-/m0/s1
InChIKeyZCCSFMUPWMZALC-DQEYMECFSA-N
XLogP4.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9771320, Example 126
CID 118220702
US9771320, Example 11
CID 118220813
US9771320, Example 77
CID 118220887
5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013
2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 101783927
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
2-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane
CID 118432373
4-Methyl-2-(3-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432403
2-(2-Fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane
CID 118432499
4-Methyl-2-(3-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118456554

Frequently Asked Questions

What is the IUPAC name of [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene?
The IUPAC name of [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene (CID 102462467) is [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene.
What is the SMILES notation for [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene?
The canonical SMILES for [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene is C=C1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@@H]1[C@@H](OC)c1ccccc1.
What is the InChIKey of [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene?
The InChIKey is ZCCSFMUPWMZALC-DQEYMECFSA-N. The full InChI is InChI=1S/C26H26O5S2/c1-20-18-26(32(27,28)22-14-8-4-9-15-22,33(29,30)23-16-10-5-11-17-23)19-24(20)25(31-2)21-12-6-3-7-13-21/h3-17,24-25H,1,18-19H2,2H3/t24-,25-/m0/s1.
What are the key properties of [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene?
[(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene has a molecular weight of 482.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]-methoxymethyl]benzene is sourced from PubChem (CID 102462467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).