2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene

C36H27FO4S2 — CID 135055879

IUPAC2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene
SMILESO=S(=O)(c1ccccc1)C(F)([C@H](/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H27FO4S2/c37-36(42(38,39)33-15-3-1-4-16-33,43(40,41)34-17-5-2-6-18-34)35(32-23-22-29-12-8-10-14-31(29)26-32)24-20-27-19-21-28-11-7-9-13-30(28)25-27/h1-26,35H/b24-20+/t35-/m1/s1
InChIKeySCXDVSPRDRFBPE-BXMUEQNGSA-N
MW606.74 g/mol
LogP8.36
Rot. Bonds8

About 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene

2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene (PubChem CID 135055879) has the molecular formula C36H27FO4S2 and a molecular weight of 606.74 g/mol. Its IUPAC name is 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene.

Molecular Properties

Compound Name2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene
PubChem CID135055879
Molecular FormulaC36H27FO4S2
Molecular Weight606.74 g/mol
Exact Mass606.13
IUPAC Name2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene
SMILESO=S(=O)(c1ccccc1)C(F)([C@H](/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H27FO4S2/c37-36(42(38,39)33-15-3-1-4-16-33,43(40,41)34-17-5-2-6-18-34)35(32-23-22-29-12-8-10-14-31(29)26-32)24-20-27-19-21-28-11-7-9-13-30(28)25-27/h1-26,35H/b24-20+/t35-/m1/s1
InChIKeySCXDVSPRDRFBPE-BXMUEQNGSA-N
XLogP8.36
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene?
The IUPAC name of 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene (CID 135055879) is 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene.
What is the SMILES notation for 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene?
The canonical SMILES for 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene is O=S(=O)(c1ccccc1)C(F)([C@H](/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene?
The InChIKey is SCXDVSPRDRFBPE-BXMUEQNGSA-N. The full InChI is InChI=1S/C36H27FO4S2/c37-36(42(38,39)33-15-3-1-4-16-33,43(40,41)34-17-5-2-6-18-34)35(32-23-22-29-12-8-10-14-31(29)26-32)24-20-27-19-21-28-11-7-9-13-30(28)25-27/h1-26,35H/b24-20+/t35-/m1/s1.
What are the key properties of 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene?
2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene has a molecular weight of 606.74 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene is sourced from PubChem (CID 135055879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).