3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol

C19H14F4O3S — CID 122232695

IUPAC3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1cccc2ccccc12
InChIInChI=1S/C19H14F4O3S/c20-18(21,19(22,23)27(25,26)14-9-2-1-3-10-14)17(24)16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17,24H
InChIKeyZZNVSPSEVLROGW-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.58
Rot. Bonds5

About 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol

3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol (PubChem CID 122232695) has the molecular formula C19H14F4O3S and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol
PubChem CID122232695
Molecular FormulaC19H14F4O3S
Molecular Weight398.38 g/mol
Exact Mass398.06
IUPAC Name3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1cccc2ccccc12
InChIInChI=1S/C19H14F4O3S/c20-18(21,19(22,23)27(25,26)14-9-2-1-3-10-14)17(24)16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17,24H
InChIKeyZZNVSPSEVLROGW-UHFFFAOYSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol?
The IUPAC name of 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol (CID 122232695) is 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol?
The canonical SMILES for 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol is O=S(=O)(c1ccccc1)C(F)(F)C(F)(F)C(O)c1cccc2ccccc12.
What is the InChIKey of 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol?
The InChIKey is ZZNVSPSEVLROGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O3S/c20-18(21,19(22,23)27(25,26)14-9-2-1-3-10-14)17(24)16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17,24H.
What are the key properties of 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol?
3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol has a molecular weight of 398.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2,2,3,3-tetrafluoro-1-naphthalen-1-ylpropan-1-ol is sourced from PubChem (CID 122232695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).