1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol

C16H23FO5S2 — CID 135004518

IUPAC1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol
SMILESCCCCCCCCC(O)C1(F)S(=O)(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H23FO5S2/c1-2-3-4-5-6-7-12-15(18)16(17)23(19,20)13-10-8-9-11-14(13)24(16,21)22/h8-11,15,18H,2-7,12H2,1H3
InChIKeyGBEYLKAUHFOYHD-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.98
Rot. Bonds8

About 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol

1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol (PubChem CID 135004518) has the molecular formula C16H23FO5S2 and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol.

Molecular Properties

Compound Name1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol
PubChem CID135004518
Molecular FormulaC16H23FO5S2
Molecular Weight378.49 g/mol
Exact Mass378.10
IUPAC Name1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol
SMILESCCCCCCCCC(O)C1(F)S(=O)(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H23FO5S2/c1-2-3-4-5-6-7-12-15(18)16(17)23(19,20)13-10-8-9-11-14(13)24(16,21)22/h8-11,15,18H,2-7,12H2,1H3
InChIKeyGBEYLKAUHFOYHD-UHFFFAOYSA-N
XLogP2.98
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.98
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

Cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)methanol
CID 102358947
12,12-Difluoro-12-(phenylsulfonyl)dodecan-1-ol
CID 163297686
1-(Benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol
CID 122232697
1,1-Bis(benzenesulfonyl)-1-fluoroheptan-3-ol
CID 16081815
1-(Benzenesulfonyl)-1,1-difluoroheptan-2-ol
CID 150571789
1,1-Bis(benzenesulfonyl)-1-fluorononan-3-ol
CID 169094616
1,1-Bis(benzenesulfonyl)-1-fluorotridecan-3-ol
CID 169094621
8-(Benzenesulfonyl)pentadecan-7-ol
CID 10970640
(2S)-1-(benzenesulfonyl)decan-2-ol
CID 12958395
1-(Benzenesulfonyl)tridecan-2-ol
CID 13808173
(3S)-2-(benzenesulfonyl)undecane-1,3-diol
CID 134983534
1-(Benzenesulfonyl)-1,1-difluorooctan-2-ol
CID 11162560

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol?
The IUPAC name of 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol (CID 135004518) is 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol.
What is the SMILES notation for 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol?
The canonical SMILES for 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol is CCCCCCCCC(O)C1(F)S(=O)(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol?
The InChIKey is GBEYLKAUHFOYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO5S2/c1-2-3-4-5-6-7-12-15(18)16(17)23(19,20)13-10-8-9-11-14(13)24(16,21)22/h8-11,15,18H,2-7,12H2,1H3.
What are the key properties of 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol?
1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol has a molecular weight of 378.49 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)nonan-1-ol is sourced from PubChem (CID 135004518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).