4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate

C25H21O5S- — CID 123143597

IUPAC4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate
SMILESCc1ccc(-c2ccc(S(=O)[O-])cc2)cc1CC(=O)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H22O5S/c1-16-2-3-18(17-4-7-21(8-5-17)31(27)28)12-19(16)13-24(26)25(10-11-25)20-6-9-22-23(14-20)30-15-29-22/h2-9,12,14H,10-11,13,15H2,1H3,(H,27,28)/p-1
InChIKeyPTLBQXQWSPMFMS-UHFFFAOYSA-M
MW433.51 g/mol
LogP4.47
Rot. Bonds6

About 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate

4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate (PubChem CID 123143597) has the molecular formula C25H21O5S- and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate.

Molecular Properties

Compound Name4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate
PubChem CID123143597
Molecular FormulaC25H21O5S-
Molecular Weight433.51 g/mol
Exact Mass433.11
IUPAC Name4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate
SMILESCc1ccc(-c2ccc(S(=O)[O-])cc2)cc1CC(=O)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H22O5S/c1-16-2-3-18(17-4-7-21(8-5-17)31(27)28)12-19(16)13-24(26)25(10-11-25)20-6-9-22-23(14-20)30-15-29-22/h2-9,12,14H,10-11,13,15H2,1H3,(H,27,28)/p-1
InChIKeyPTLBQXQWSPMFMS-UHFFFAOYSA-M
XLogP4.47
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone
CID 123751897
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
CID 159077804
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone
CID 158018907
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone
CID 146789898
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-5-(4-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206827
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
CID 123782603
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate
CID 162020736
4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate
CID 158912083
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762
1-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]pyrrolidine-2,5-dione
CID 123405360

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate?
The IUPAC name of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate (CID 123143597) is 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate.
What is the SMILES notation for 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate?
The canonical SMILES for 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate is Cc1ccc(-c2ccc(S(=O)[O-])cc2)cc1CC(=O)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate?
The InChIKey is PTLBQXQWSPMFMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22O5S/c1-16-2-3-18(17-4-7-21(8-5-17)31(27)28)12-19(16)13-24(26)25(10-11-25)20-6-9-22-23(14-20)30-15-29-22/h2-9,12,14H,10-11,13,15H2,1H3,(H,27,28)/p-1.
What are the key properties of 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate?
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate has a molecular weight of 433.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate is sourced from PubChem (CID 123143597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).