[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene

C25H23FO5S2 — CID 134854229

IUPAC[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)CC(F)=C[C@H]1OCc1ccccc1
InChIInChI=1S/C25H23FO5S2/c26-20-16-23(31-18-19-10-4-1-5-11-19)25(33(29,30)22-14-8-3-9-15-22)24(17-20)32(27,28)21-12-6-2-7-13-21/h1-16,23-25H,17-18H2/t23-,24-,25+/m1/s1
InChIKeyFNPMAYIXCQKPPZ-SDHSZQHLSA-N
MW486.59 g/mol
LogP4.51
Rot. Bonds7

About [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene

[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene (PubChem CID 134854229) has the molecular formula C25H23FO5S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
PubChem CID134854229
Molecular FormulaC25H23FO5S2
Molecular Weight486.59 g/mol
Exact Mass486.10
IUPAC Name[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)CC(F)=C[C@H]1OCc1ccccc1
InChIInChI=1S/C25H23FO5S2/c26-20-16-23(31-18-19-10-4-1-5-11-19)25(33(29,30)22-14-8-3-9-15-22)24(17-20)32(27,28)21-12-6-2-7-13-21/h1-16,23-25H,17-18H2/t23-,24-,25+/m1/s1
InChIKeyFNPMAYIXCQKPPZ-SDHSZQHLSA-N
XLogP4.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene?
The IUPAC name of [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene (CID 134854229) is [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene.
What is the SMILES notation for [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene?
The canonical SMILES for [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene is O=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)CC(F)=C[C@H]1OCc1ccccc1.
What is the InChIKey of [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene?
The InChIKey is FNPMAYIXCQKPPZ-SDHSZQHLSA-N. The full InChI is InChI=1S/C25H23FO5S2/c26-20-16-23(31-18-19-10-4-1-5-11-19)25(33(29,30)22-14-8-3-9-15-22)24(17-20)32(27,28)21-12-6-2-7-13-21/h1-16,23-25H,17-18H2/t23-,24-,25+/m1/s1.
What are the key properties of [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene?
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene has a molecular weight of 486.59 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene is sourced from PubChem (CID 134854229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).