3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid

C23H22O6S — CID 22463264

IUPAC3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCOc1ccc(S(=O)(=O)C(CC(=O)O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H22O6S/c1-28-19-11-13-21(14-12-19)30(26,27)22(15-23(24)25)18-7-9-20(10-8-18)29-16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,24,25)
InChIKeySBZVBTPUIQNBKX-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.26
Rot. Bonds9

About 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid

3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 22463264) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID22463264
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Name3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCOc1ccc(S(=O)(=O)C(CC(=O)O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H22O6S/c1-28-19-11-13-21(14-12-19)30(26,27)22(15-23(24)25)18-7-9-20(10-8-18)29-16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,24,25)
InChIKeySBZVBTPUIQNBKX-UHFFFAOYSA-N
XLogP4.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-methoxyphenyl)sulfonylpropyl]-4-phenylmethoxybenzene
CID 57294942
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
2-(4-methoxyphenyl)sulfonyl-2-phenylethanamine
CID 16642172
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
N-[2-(4-methoxyphenyl)sulfonyl-2-phenylethyl]-3-methylbutanamide
CID 110315082
N-[1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898665
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-phenylmethoxybenzamide
CID 38005412
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid (CID 22463264) is 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid is COc1ccc(S(=O)(=O)C(CC(=O)O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is SBZVBTPUIQNBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S/c1-28-19-11-13-21(14-12-19)30(26,27)22(15-23(24)25)18-7-9-20(10-8-18)29-16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,24,25).
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid?
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 426.49 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 22463264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).