2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate

C22H27FO4S — CID 86657121

IUPAC2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)cc1
InChIInChI=1S/C22H27FO4S/c1-15(2)21-20-9-6-18(23)14-17(20)10-11-22(21,24)12-13-27-28(25,26)19-7-4-16(3)5-8-19/h4-9,14-15,21,24H,10-13H2,1-3H3/t21-,22-/m0/s1
InChIKeyROTGKNXENPLVHL-VXKWHMMOSA-N
MW406.52 g/mol
LogP4.35
Rot. Bonds6

About 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate

2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 86657121) has the molecular formula C22H27FO4S and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID86657121
Molecular FormulaC22H27FO4S
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)cc1
InChIInChI=1S/C22H27FO4S/c1-15(2)21-20-9-6-18(23)14-17(20)10-11-22(21,24)12-13-27-28(25,26)19-7-4-16(3)5-8-19/h4-9,14-15,21,24H,10-13H2,1-3H3/t21-,22-/m0/s1
InChIKeyROTGKNXENPLVHL-VXKWHMMOSA-N
XLogP4.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate (CID 86657121) is 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)cc1.
What is the InChIKey of 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is ROTGKNXENPLVHL-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H27FO4S/c1-15(2)21-20-9-6-18(23)14-17(20)10-11-22(21,24)12-13-27-28(25,26)19-7-4-16(3)5-8-19/h4-9,14-15,21,24H,10-13H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 406.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86657121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).