4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol

C16H17FO5S2 — CID 169094622

IUPAC4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(CCCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17FO5S2/c17-16(12-7-13-18,23(19,20)14-8-3-1-4-9-14)24(21,22)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12-13H2
InChIKeyAUAOORGRRIGKTR-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.33
Rot. Bonds7

About 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol

4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol (PubChem CID 169094622) has the molecular formula C16H17FO5S2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol.

Molecular Properties

Compound Name4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol
PubChem CID169094622
Molecular FormulaC16H17FO5S2
Molecular Weight372.44 g/mol
Exact Mass372.05
IUPAC Name4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(CCCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17FO5S2/c17-16(12-7-13-18,23(19,20)14-8-3-1-4-9-14)24(21,22)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12-13H2
InChIKeyAUAOORGRRIGKTR-UHFFFAOYSA-N
XLogP2.33
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol?
The IUPAC name of 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol (CID 169094622) is 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol.
What is the SMILES notation for 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol?
The canonical SMILES for 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol is O=S(=O)(c1ccccc1)C(F)(CCCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol?
The InChIKey is AUAOORGRRIGKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO5S2/c17-16(12-7-13-18,23(19,20)14-8-3-1-4-9-14)24(21,22)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12-13H2.
What are the key properties of 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol?
4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol has a molecular weight of 372.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(benzenesulfonyl)-4-fluorobutan-1-ol is sourced from PubChem (CID 169094622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).