4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid

C20H24O6S2 — CID 59816690

IUPAC4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid
SMILESCOC(OC)(C(=O)c1ccccc1)c1ccc(SCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C20H24O6S2/c1-25-20(26-2,19(21)16-8-4-3-5-9-16)17-10-12-18(13-11-17)27-14-6-7-15-28(22,23)24/h3-5,8-13H,6-7,14-15H2,1-2H3,(H,22,23,24)
InChIKeySYODDAGDNVDWHQ-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.78
Rot. Bonds11

About 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid

4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid (PubChem CID 59816690) has the molecular formula C20H24O6S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid
PubChem CID59816690
Molecular FormulaC20H24O6S2
Molecular Weight424.54 g/mol
Exact Mass424.10
IUPAC Name4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid
SMILESCOC(OC)(C(=O)c1ccccc1)c1ccc(SCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C20H24O6S2/c1-25-20(26-2,19(21)16-8-4-3-5-9-16)17-10-12-18(13-11-17)27-14-6-7-15-28(22,23)24/h3-5,8-13H,6-7,14-15H2,1-2H3,(H,22,23,24)
InChIKeySYODDAGDNVDWHQ-UHFFFAOYSA-N
XLogP3.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
2,2-Dimethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 9884461
Methyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 958564
2-Ethyl-2-methyl-5-{4-(methylsulfonyl)phenyl}-4-phenyl-3(2h)-furanone
CID 11164138
4-(4acetylphenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 11222843
2,2-Diethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 11257224
2-{4-(Methylsulfonyl)phenyl}-3-phenyl-1-oxa-spiro[4,5]dec-2-en-4-one
CID 11326538
4-(3-acetylphenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 11326591
2,2-Diethyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 11395005

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid?
The IUPAC name of 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid (CID 59816690) is 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid?
The canonical SMILES for 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid is COC(OC)(C(=O)c1ccccc1)c1ccc(SCCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid?
The InChIKey is SYODDAGDNVDWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6S2/c1-25-20(26-2,19(21)16-8-4-3-5-9-16)17-10-12-18(13-11-17)27-14-6-7-15-28(22,23)24/h3-5,8-13H,6-7,14-15H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid?
4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid has a molecular weight of 424.54 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid is sourced from PubChem (CID 59816690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).