2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid

C15H21IO4S — CID 170705435

IUPAC2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid
SMILESCC(C)(CCOSI)CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H21IO4S/c1-15(2,7-9-20-21-16)6-8-19-13-5-3-4-12(10-13)11-14(17)18/h3-5,10H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyBUDLOOICFYQJSR-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.51
Rot. Bonds10

About 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid

2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid (PubChem CID 170705435) has the molecular formula C15H21IO4S and a molecular weight of 424.30 g/mol. Its IUPAC name is 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid
PubChem CID170705435
Molecular FormulaC15H21IO4S
Molecular Weight424.30 g/mol
Exact Mass424.02
IUPAC Name2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid
SMILESCC(C)(CCOSI)CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H21IO4S/c1-15(2,7-9-20-21-16)6-8-19-13-5-3-4-12(10-13)11-14(17)18/h3-5,10H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyBUDLOOICFYQJSR-UHFFFAOYSA-N
XLogP4.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-[3-(2-fluoro-2-methylpropoxy)phenyl]acetic acid
CID 84690473
2-[3-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693368
2-[3-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetic acid
CID 61398227
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374
2-[3-(5-hydroxy-3-methylpentoxy)phenyl]acetic acid
CID 170705356
2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
CID 155669783
2-[3-(ethoxymethoxy)phenyl]acetic acid
CID 65364927

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid (CID 170705435) is 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid is CC(C)(CCOSI)CCOc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid?
The InChIKey is BUDLOOICFYQJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO4S/c1-15(2,7-9-20-21-16)6-8-19-13-5-3-4-12(10-13)11-14(17)18/h3-5,10H,6-9,11H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid?
2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid has a molecular weight of 424.30 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid is sourced from PubChem (CID 170705435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).