1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid

C24H32O10S — CID 19389744

IUPAC1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid
SMILESCOc1cc(OC)c(C(C)C)c(S(=O)(=O)c2cc(OC)cc(OC)c2C(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H30O6S.C2H2O4/c1-13(2)21-17(27-7)9-15(25-5)11-19(21)29(23,24)20-12-16(26-6)10-18(28-8)22(20)14(3)4;3-1(4)2(5)6/h9-14H,1-8H3;(H,3,4)(H,5,6)
InChIKeyBSPRNUSAERPVBM-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.96
Rot. Bonds8

About 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid

1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid (PubChem CID 19389744) has the molecular formula C24H32O10S and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid.

Molecular Properties

Compound Name1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid
PubChem CID19389744
Molecular FormulaC24H32O10S
Molecular Weight512.58 g/mol
Exact Mass512.17
IUPAC Name1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid
SMILESCOc1cc(OC)c(C(C)C)c(S(=O)(=O)c2cc(OC)cc(OC)c2C(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H30O6S.C2H2O4/c1-13(2)21-17(27-7)9-15(25-5)11-19(21)29(23,24)20-12-16(26-6)10-18(28-8)22(20)14(3)4;3-1(4)2(5)6/h9-14H,1-8H3;(H,3,4)(H,5,6)
InChIKeyBSPRNUSAERPVBM-UHFFFAOYSA-N
XLogP3.96
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
CID 86312414
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
2-(2-methylpropylamino)-2-(2,4,6-trimethoxyphenyl)acetic acid
CID 61001191
2-hydroxy-2-(2,4,6-trimethoxyphenyl)acetamide
CID 62225648
methyl 2-amino-2-(2,4,6-trimethoxyphenyl)acetate
CID 14604184
4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid
CID 141206938
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
CID 66513076
2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 154721041
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol
CID 171267047
1-(2-bromo-4,6-dimethoxyphenyl)ethanol
CID 84710416

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid?
The IUPAC name of 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid (CID 19389744) is 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid.
What is the SMILES notation for 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid?
The canonical SMILES for 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid is COc1cc(OC)c(C(C)C)c(S(=O)(=O)c2cc(OC)cc(OC)c2C(C)C)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid?
The InChIKey is BSPRNUSAERPVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6S.C2H2O4/c1-13(2)21-17(27-7)9-15(25-5)11-19(21)29(23,24)20-12-16(26-6)10-18(28-8)22(20)14(3)4;3-1(4)2(5)6/h9-14H,1-8H3;(H,3,4)(H,5,6).
What are the key properties of 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid?
1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid has a molecular weight of 512.58 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid is sourced from PubChem (CID 19389744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).