2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene

C38H31FO6S2 — CID 135055880

IUPAC2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene
SMILESCOc1ccc2cc(/C=C/[C@H](c3ccc4cc(OC)ccc4c3)C(F)(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C38H31FO6S2/c1-44-33-20-18-28-23-27(13-15-30(28)25-33)14-22-37(32-17-16-31-26-34(45-2)21-19-29(31)24-32)38(39,46(40,41)35-9-5-3-6-10-35)47(42,43)36-11-7-4-8-12-36/h3-26,37H,1-2H3/b22-14+/t37-/m1/s1
InChIKeyCBFBGSINZZRBEL-MPDAROAHSA-N
MW666.79 g/mol
LogP8.38
Rot. Bonds10

About 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene

2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene (PubChem CID 135055880) has the molecular formula C38H31FO6S2 and a molecular weight of 666.79 g/mol. Its IUPAC name is 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene.

Molecular Properties

Compound Name2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene
PubChem CID135055880
Molecular FormulaC38H31FO6S2
Molecular Weight666.79 g/mol
Exact Mass666.15
IUPAC Name2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene
SMILESCOc1ccc2cc(/C=C/[C@H](c3ccc4cc(OC)ccc4c3)C(F)(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C38H31FO6S2/c1-44-33-20-18-28-23-27(13-15-30(28)25-33)14-22-37(32-17-16-31-26-34(45-2)21-19-29(31)24-32)38(39,46(40,41)35-9-5-3-6-10-35)47(42,43)36-11-7-4-8-12-36/h3-26,37H,1-2H3/b22-14+/t37-/m1/s1
InChIKeyCBFBGSINZZRBEL-MPDAROAHSA-N
XLogP8.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene?
The IUPAC name of 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene (CID 135055880) is 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene.
What is the SMILES notation for 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene?
The canonical SMILES for 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene is COc1ccc2cc(/C=C/[C@H](c3ccc4cc(OC)ccc4c3)C(F)(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)ccc2c1.
What is the InChIKey of 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene?
The InChIKey is CBFBGSINZZRBEL-MPDAROAHSA-N. The full InChI is InChI=1S/C38H31FO6S2/c1-44-33-20-18-28-23-27(13-15-30(28)25-33)14-22-37(32-17-16-31-26-34(45-2)21-19-29(31)24-32)38(39,46(40,41)35-9-5-3-6-10-35)47(42,43)36-11-7-4-8-12-36/h3-26,37H,1-2H3/b22-14+/t37-/m1/s1.
What are the key properties of 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene?
2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene has a molecular weight of 666.79 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene is sourced from PubChem (CID 135055880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).