2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate

C23H27O3S- — CID 91418271

IUPAC2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate
SMILESCC(C)S(=O)[O-].Cc1c(CCc2ccccc2)ccc(-c2ccco2)c1C
InChIInChI=1S/C20H20O.C3H8O2S/c1-15-16(2)19(20-9-6-14-21-20)13-12-18(15)11-10-17-7-4-3-5-8-17;1-3(2)6(4)5/h3-9,12-14H,10-11H2,1-2H3;3H,1-2H3,(H,4,5)/p-1
InChIKeyQMWJYLZDENKEQE-UHFFFAOYSA-M
MW383.53 g/mol
LogP5.62
Rot. Bonds5

About 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate

2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate (PubChem CID 91418271) has the molecular formula C23H27O3S- and a molecular weight of 383.53 g/mol. Its IUPAC name is 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate.

Molecular Properties

Compound Name2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate
PubChem CID91418271
Molecular FormulaC23H27O3S-
Molecular Weight383.53 g/mol
Exact Mass383.17
IUPAC Name2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate
SMILESCC(C)S(=O)[O-].Cc1c(CCc2ccccc2)ccc(-c2ccco2)c1C
InChIInChI=1S/C20H20O.C3H8O2S/c1-15-16(2)19(20-9-6-14-21-20)13-12-18(15)11-10-17-7-4-3-5-8-17;1-3(2)6(4)5/h3-9,12-14H,10-11H2,1-2H3;3H,1-2H3,(H,4,5)/p-1
InChIKeyQMWJYLZDENKEQE-UHFFFAOYSA-M
XLogP5.62
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan
CID 91277036
1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate
CID 57316693
2-(2-propan-2-ylphenyl)furan
CID 23404422
N-[5-(1-aminoethyl)-2-(furan-2-yl)phenyl]benzenesulfinamide
CID 167245504
2-[2-(3-phenylpropoxy)phenyl]furan
CID 168524939
hafnium;2-phenylethylbenzene
CID 173109801
5-hydroxy-7-phenylheptane-3-sulfinate
CID 174656358
N-[5-[4-(furan-2-yl)-2,3-dimethylanilino]pentyl]propane-2-sulfonamide
CID 70939264
2-(4-butyl-2-nitrophenyl)furan
CID 168524592
N-[(4-aminophenyl)methyl]-4-(furan-2-yl)-2,3-dimethylaniline
CID 59230441
ethane;2-(2-methylphenyl)furan
CID 142082580
5-(furan-2-yl)-3-methyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 46093897

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate?
The IUPAC name of 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate (CID 91418271) is 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate.
What is the SMILES notation for 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate?
The canonical SMILES for 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate is CC(C)S(=O)[O-].Cc1c(CCc2ccccc2)ccc(-c2ccco2)c1C.
What is the InChIKey of 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate?
The InChIKey is QMWJYLZDENKEQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20O.C3H8O2S/c1-15-16(2)19(20-9-6-14-21-20)13-12-18(15)11-10-17-7-4-3-5-8-17;1-3(2)6(4)5/h3-9,12-14H,10-11H2,1-2H3;3H,1-2H3,(H,4,5)/p-1.
What are the key properties of 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate?
2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate has a molecular weight of 383.53 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-4-(2-phenylethyl)phenyl]furan;propane-2-sulfinate is sourced from PubChem (CID 91418271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).