(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one

C23H20O6S2 — CID 57387250

IUPAC(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one
SMILESC[C@@]1(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C23H20O6S2/c1-23(19-14-8-9-15-20(19)29-22(23)24)16-21(30(25,26)17-10-4-2-5-11-17)31(27,28)18-12-6-3-7-13-18/h2-15,21H,16H2,1H3/t23-/m0/s1
InChIKeyNVNSMFDDZNKPRY-QHCPKHFHSA-N
MW456.54 g/mol
LogP3.53
Rot. Bonds6

About (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one

(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one (PubChem CID 57387250) has the molecular formula C23H20O6S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one
PubChem CID57387250
Molecular FormulaC23H20O6S2
Molecular Weight456.54 g/mol
Exact Mass456.07
IUPAC Name(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one
SMILESC[C@@]1(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C23H20O6S2/c1-23(19-14-8-9-15-20(19)29-22(23)24)16-21(30(25,26)17-10-4-2-5-11-17)31(27,28)18-12-6-3-7-13-18/h2-15,21H,16H2,1H3/t23-/m0/s1
InChIKeyNVNSMFDDZNKPRY-QHCPKHFHSA-N
XLogP3.53
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one
CID 57386755
(9-methylxanthen-9-yl)methanol
CID 57435258
3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781
2-(9-methylxanthen-9-yl)propanoic acid
CID 19419331
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
(4R)-4-ethyl-4-methyl-3H-chromen-2-one
CID 101434564
phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate
CID 101389680
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one
CID 134962241
3-(benzenesulfonyl)-4,5,5-trimethylfuran-2-one
CID 12709521
1-(benzenesulfonyl)ethylsulfanylbenzene
CID 10869623
3-fluoro-3-[(4-fluorophenyl)methyl]-1-benzofuran-2-one
CID 71739148
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one?
The IUPAC name of (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one (CID 57387250) is (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one is C[C@@]1(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one?
The InChIKey is NVNSMFDDZNKPRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20O6S2/c1-23(19-14-8-9-15-20(19)29-22(23)24)16-21(30(25,26)17-10-4-2-5-11-17)31(27,28)18-12-6-3-7-13-18/h2-15,21H,16H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one?
(3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one has a molecular weight of 456.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1-benzofuran-2-one is sourced from PubChem (CID 57387250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).