2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid

C19H22O6S — CID 18416928

IUPAC2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
SMILESCOc1ccc(S(=O)(=O)C(CCCCOc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H22O6S/c1-24-15-10-12-17(13-11-15)26(22,23)18(19(20)21)9-5-6-14-25-16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,20,21)
InChIKeyCRWKHOSIPSVVGS-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.17
Rot. Bonds10

About 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid

2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid (PubChem CID 18416928) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
PubChem CID18416928
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
SMILESCOc1ccc(S(=O)(=O)C(CCCCOc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H22O6S/c1-24-15-10-12-17(13-11-15)26(22,23)18(19(20)21)9-5-6-14-25-16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,20,21)
InChIKeyCRWKHOSIPSVVGS-UHFFFAOYSA-N
XLogP3.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
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8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid
CID 105354487
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CID 10734330
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
CID 23047837
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
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CID 82180471

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid (CID 18416928) is 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid is COc1ccc(S(=O)(=O)C(CCCCOc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid?
The InChIKey is CRWKHOSIPSVVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-24-15-10-12-17(13-11-15)26(22,23)18(19(20)21)9-5-6-14-25-16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,20,21).
What are the key properties of 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid?
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid has a molecular weight of 378.45 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid is sourced from PubChem (CID 18416928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).