1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol

C21H27FO5S2 — CID 169094616

IUPAC1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol
SMILESCCCCCCC(O)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27FO5S2/c1-2-3-4-7-12-18(23)17-21(22,28(24,25)19-13-8-5-9-14-19)29(26,27)20-15-10-6-11-16-20/h5-6,8-11,13-16,18,23H,2-4,7,12,17H2,1H3
InChIKeyOJKNEKBOWVAPSO-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.28
Rot. Bonds11

About 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol

1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol (PubChem CID 169094616) has the molecular formula C21H27FO5S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol.

Molecular Properties

Compound Name1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol
PubChem CID169094616
Molecular FormulaC21H27FO5S2
Molecular Weight442.57 g/mol
Exact Mass442.13
IUPAC Name1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol
SMILESCCCCCCC(O)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27FO5S2/c1-2-3-4-7-12-18(23)17-21(22,28(24,25)19-13-8-5-9-14-19)29(26,27)20-15-10-6-11-16-20/h5-6,8-11,13-16,18,23H,2-4,7,12,17H2,1H3
InChIKeyOJKNEKBOWVAPSO-UHFFFAOYSA-N
XLogP4.28
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutan-1-ol
CID 101481379
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
1,1-Bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-ol
CID 101783933
Cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 102358947
(2R,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134960853
(2R,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961152
(2S,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961153
(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961280
1-(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)nonan-1-ol
CID 135004518

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol?
The IUPAC name of 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol (CID 169094616) is 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol.
What is the SMILES notation for 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol?
The canonical SMILES for 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol is CCCCCCC(O)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol?
The InChIKey is OJKNEKBOWVAPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO5S2/c1-2-3-4-7-12-18(23)17-21(22,28(24,25)19-13-8-5-9-14-19)29(26,27)20-15-10-6-11-16-20/h5-6,8-11,13-16,18,23H,2-4,7,12,17H2,1H3.
What are the key properties of 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol?
1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol has a molecular weight of 442.57 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(benzenesulfonyl)-1-fluorononan-3-ol is sourced from PubChem (CID 169094616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).