3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid

C22H28O5S — CID 18790103

IUPAC3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid
SMILESCOc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H28O5S/c1-22(2,21(23)24)20(12-8-7-11-17-9-5-4-6-10-17)28(25,26)19-15-13-18(27-3)14-16-19/h4-6,9-10,13-16,20H,7-8,11-12H2,1-3H3,(H,23,24)
InChIKeyKTQWEAQXKFYSMU-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.36
Rot. Bonds10

About 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid

3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid (PubChem CID 18790103) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid
PubChem CID18790103
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid
SMILESCOc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H28O5S/c1-22(2,21(23)24)20(12-8-7-11-17-9-5-4-6-10-17)28(25,26)19-15-13-18(27-3)14-16-19/h4-6,9-10,13-16,20H,7-8,11-12H2,1-3H3,(H,23,24)
InChIKeyKTQWEAQXKFYSMU-UHFFFAOYSA-N
XLogP4.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-benzyl-3-(4-methoxyphenyl)sulfonyl-2,2-dimethylpropanamide
CID 54415664
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CID 54270820
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
3-amino-3-hydroxy-2-(4-methoxyphenyl)sulfonyl-4-phenylbutanamide
CID 67707570
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid (CID 18790103) is 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid is COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid?
The InChIKey is KTQWEAQXKFYSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5S/c1-22(2,21(23)24)20(12-8-7-11-17-9-5-4-6-10-17)28(25,26)19-15-13-18(27-3)14-16-19/h4-6,9-10,13-16,20H,7-8,11-12H2,1-3H3,(H,23,24).
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid?
3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid has a molecular weight of 404.53 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid is sourced from PubChem (CID 18790103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).