3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran

C30H22F2O6S2 — CID 139078337

IUPAC3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran
SMILESCc1oc2ccc(F)cc2c1S(=O)(=O)c1ccccc1.Cc1oc2ccc(F)cc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C15H11FO3S/c2*1-10-15(13-9-11(16)7-8-14(13)19-10)20(17,18)12-5-3-2-4-6-12/h2*2-9H,1H3
InChIKeyAKYUAHQYOJSYAY-UHFFFAOYSA-N
MW580.63 g/mol
LogP7.43
Rot. Bonds4

About 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran

3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran (PubChem CID 139078337) has the molecular formula C30H22F2O6S2 and a molecular weight of 580.63 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran
PubChem CID139078337
Molecular FormulaC30H22F2O6S2
Molecular Weight580.63 g/mol
Exact Mass580.08
IUPAC Name3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran
SMILESCc1oc2ccc(F)cc2c1S(=O)(=O)c1ccccc1.Cc1oc2ccc(F)cc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C15H11FO3S/c2*1-10-15(13-9-11(16)7-8-14(13)19-10)20(17,18)12-5-3-2-4-6-12/h2*2-9H,1H3
InChIKeyAKYUAHQYOJSYAY-UHFFFAOYSA-N
XLogP7.43
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran 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

3-(4-fluorophenyl)sulfonyl-5-iodo-2-methyl-1-benzofuran
CID 90874732
3-(benzenesulfonyl)-5-cyclopentyl-2-methyl-1-benzofuran
CID 123652375
(5-fluoro-2-methyl-1-benzofuran-3-yl)methanamine
CID 83906292
3-(5-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid
CID 83910707
3-(3-chlorophenyl)sulfonyl-5-fluoro-2-methyl-1H-indole
CID 141369840
1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone
CID 129245021
3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one
CID 132542987
6-fluoro-3-(4-methylphenyl)sulfonylchromen-4-one
CID 154714737
1,2-bis(benzenesulfonyl)xanthen-9-one
CID 57005073
5-fluoro-3-methyl-N'-(4-methylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 34966522
2-[4-[2-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 67304169
N-(2-ethylsulfonylphenyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 55613510

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran?
The IUPAC name of 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran (CID 139078337) is 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran.
What is the SMILES notation for 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran?
The canonical SMILES for 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran is Cc1oc2ccc(F)cc2c1S(=O)(=O)c1ccccc1.Cc1oc2ccc(F)cc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran?
The InChIKey is AKYUAHQYOJSYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11FO3S/c2*1-10-15(13-9-11(16)7-8-14(13)19-10)20(17,18)12-5-3-2-4-6-12/h2*2-9H,1H3.
What are the key properties of 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran?
3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran has a molecular weight of 580.63 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-fluoro-2-methyl-1-benzofuran is sourced from PubChem (CID 139078337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).