4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid

C21H27NO6S — CID 20682030

IUPAC4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
SMILESCCCCOc1ccc(NS(=O)Oc2ccc(C)cc2OCCCC(=O)O)cc1
InChIInChI=1S/C21H27NO6S/c1-3-4-13-26-18-10-8-17(9-11-18)22-29(25)28-19-12-7-16(2)15-20(19)27-14-5-6-21(23)24/h7-12,15,22H,3-6,13-14H2,1-2H3,(H,23,24)
InChIKeyABFZYZVOVZMJPA-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.49
Rot. Bonds13

About 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid

4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid (PubChem CID 20682030) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
PubChem CID20682030
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
SMILESCCCCOc1ccc(NS(=O)Oc2ccc(C)cc2OCCCC(=O)O)cc1
InChIInChI=1S/C21H27NO6S/c1-3-4-13-26-18-10-8-17(9-11-18)22-29(25)28-19-12-7-16(2)15-20(19)27-14-5-6-21(23)24/h7-12,15,22H,3-6,13-14H2,1-2H3,(H,23,24)
InChIKeyABFZYZVOVZMJPA-UHFFFAOYSA-N
XLogP4.49
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
1-pentoxy-4-(sulfinoamino)benzene
CID 69101346
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
2-(2,4-dimethylphenoxy)-N-(4-pentoxyphenyl)acetamide
CID 19166514
4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22687067
6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
CID 60934555
1,3-dichloro-5-[(4-dodecoxyphenoxy)sulfinylamino]-2-hydroxybenzene
CID 18724561

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid?
The IUPAC name of 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid (CID 20682030) is 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid is CCCCOc1ccc(NS(=O)Oc2ccc(C)cc2OCCCC(=O)O)cc1.
What is the InChIKey of 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid?
The InChIKey is ABFZYZVOVZMJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-3-4-13-26-18-10-8-17(9-11-18)22-29(25)28-19-12-7-16(2)15-20(19)27-14-5-6-21(23)24/h7-12,15,22H,3-6,13-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid?
4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid has a molecular weight of 421.52 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid is sourced from PubChem (CID 20682030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).