2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene

C27H23FO5S2 — CID 75040698

IUPAC2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene
SMILESC=CC(c1ccc2cc(OC)ccc2c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H23FO5S2/c1-3-26(22-15-14-21-19-23(33-2)17-16-20(21)18-22)27(28,34(29,30)24-10-6-4-7-11-24)35(31,32)25-12-8-5-9-13-25/h3-19,26H,1H2,2H3
InChIKeyGJOMPTRBPBPQRN-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.69
Rot. Bonds8

About 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene

2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene (PubChem CID 75040698) has the molecular formula C27H23FO5S2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene.

Molecular Properties

Compound Name2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene
PubChem CID75040698
Molecular FormulaC27H23FO5S2
Molecular Weight510.61 g/mol
Exact Mass510.10
IUPAC Name2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene
SMILESC=CC(c1ccc2cc(OC)ccc2c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H23FO5S2/c1-3-26(22-15-14-21-19-23(33-2)17-16-20(21)18-22)27(28,34(29,30)24-10-6-4-7-11-24)35(31,32)25-12-8-5-9-13-25/h3-19,26H,1H2,2H3
InChIKeyGJOMPTRBPBPQRN-UHFFFAOYSA-N
XLogP5.69
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-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

Related Compounds

Anthracen-9-yl 3-methoxybenzenesulfonate
CID 23729679
Anthracen-9-yl 4-methoxybenzenesulfonate
CID 23729779
2-Methoxy-6-(2-methylsulfonylethyl)naphthalene
CID 155548487
4-Methoxy-4-[3-(naphthalen-2-ylmethoxy)-phenyl]-tetrahydro-thiopyran 1,1-dioxide
CID 14985866
2-(4''-Methanesulfonyl-biphenyl-2-yl)-6-methoxy-naphthalene
CID 44383630
1,4-Bis[(4-methoxyphenyl)sulfonylmethyl]naphthalene
CID 156015564
[2-[3-Methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 58589894
1,1'-Sulfinylbis(2-methoxynaphthalene)
CID 14147519
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene
CID 44519315
1-[3,3-Bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene
CID 86193920
1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene
CID 101401560
1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-3-methoxybenzene
CID 101784106

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene?
The IUPAC name of 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene (CID 75040698) is 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene.
What is the SMILES notation for 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene?
The canonical SMILES for 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene is C=CC(c1ccc2cc(OC)ccc2c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene?
The InChIKey is GJOMPTRBPBPQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FO5S2/c1-3-26(22-15-14-21-19-23(33-2)17-16-20(21)18-22)27(28,34(29,30)24-10-6-4-7-11-24)35(31,32)25-12-8-5-9-13-25/h3-19,26H,1H2,2H3.
What are the key properties of 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene?
2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene has a molecular weight of 510.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-6-methoxynaphthalene is sourced from PubChem (CID 75040698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).