2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid

C19H30O5S — CID 158703910

IUPAC2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C19H30O5S/c1-19(2,3)25(22,23)13-8-6-4-5-7-10-16-11-9-12-17(14-16)24-15-18(20)21/h9,11-12,14H,4-8,10,13,15H2,1-3H3,(H,20,21)
InChIKeyRXICACJOKWSKQG-UHFFFAOYSA-N
MW370.51 g/mol
LogP3.86
Rot. Bonds11

About 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid

2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid (PubChem CID 158703910) has the molecular formula C19H30O5S and a molecular weight of 370.51 g/mol. Its IUPAC name is 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
PubChem CID158703910
Molecular FormulaC19H30O5S
Molecular Weight370.51 g/mol
Exact Mass370.18
IUPAC Name2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C19H30O5S/c1-19(2,3)25(22,23)13-8-6-4-5-7-10-16-11-9-12-17(14-16)24-15-18(20)21/h9,11-12,14H,4-8,10,13,15H2,1-3H3,(H,20,21)
InChIKeyRXICACJOKWSKQG-UHFFFAOYSA-N
XLogP3.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.86
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

1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
CID 159769567
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
2-[3-(3-sulfopropoxy)phenoxy]acetic acid
CID 57249384
2-[3-[[2-(4-tert-butylphenyl)ethylsulfonylamino]methyl]phenoxy]acetic acid
CID 70244746
2-[3-[3-(2-hydroxy-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719095
2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719111
4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid (CID 158703910) is 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid is CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid?
The InChIKey is RXICACJOKWSKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5S/c1-19(2,3)25(22,23)13-8-6-4-5-7-10-16-11-9-12-17(14-16)24-15-18(20)21/h9,11-12,14H,4-8,10,13,15H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid?
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid has a molecular weight of 370.51 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid is sourced from PubChem (CID 158703910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).