3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid

C20H24O5S — CID 143470207

IUPAC3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid
SMILESCCCCC(C)Oc1cc(Oc2ccc(S(C)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C20H24O5S/c1-4-5-6-14(2)24-17-11-15(20(21)22)12-18(13-17)25-16-7-9-19(10-8-16)26(3)23/h7-14H,4-6H2,1-3H3,(H,21,22)
InChIKeyVXTWCFMMAHCIFK-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.87
Rot. Bonds9

About 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid

3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid (PubChem CID 143470207) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid
PubChem CID143470207
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid
SMILESCCCCC(C)Oc1cc(Oc2ccc(S(C)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C20H24O5S/c1-4-5-6-14(2)24-17-11-15(20(21)22)12-18(13-17)25-16-7-9-19(10-8-16)26(3)23/h7-14H,4-6H2,1-3H3,(H,21,22)
InChIKeyVXTWCFMMAHCIFK-UHFFFAOYSA-N
XLogP4.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hexan-2-yloxybenzoic acid
CID 19593666
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
2,6-difluoro-4-octan-2-yloxybenzoic acid
CID 123753531
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
3,5-bis[[1-(hexylamino)-1-oxohexan-2-yl]oxy]benzoic acid
CID 123509998
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]benzoic acid
CID 73317510
5-pentan-2-yloxypyridine-3-carboxylic acid
CID 107890063
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
CID 66970051

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid?
The IUPAC name of 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid (CID 143470207) is 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid.
What is the SMILES notation for 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid?
The canonical SMILES for 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid is CCCCC(C)Oc1cc(Oc2ccc(S(C)=O)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid?
The InChIKey is VXTWCFMMAHCIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-4-5-6-14(2)24-17-11-15(20(21)22)12-18(13-17)25-16-7-9-19(10-8-16)26(3)23/h7-14H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid?
3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid has a molecular weight of 376.47 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid is sourced from PubChem (CID 143470207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).