5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol

C18H22O5S — CID 59191248

IUPAC5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol
SMILESCCc1ccc(Oc2ccc(S(=O)(=O)CCC(C)O)cc2)c(O)c1
InChIInChI=1S/C18H22O5S/c1-3-14-4-9-18(17(20)12-14)23-15-5-7-16(8-6-15)24(21,22)11-10-13(2)19/h4-9,12-13,19-20H,3,10-11H2,1-2H3
InChIKeyFLGZWTBJOMZWOO-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.29
Rot. Bonds7

About 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol

5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol (PubChem CID 59191248) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol.

Molecular Properties

Compound Name5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol
PubChem CID59191248
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol
SMILESCCc1ccc(Oc2ccc(S(=O)(=O)CCC(C)O)cc2)c(O)c1
InChIInChI=1S/C18H22O5S/c1-3-14-4-9-18(17(20)12-14)23-15-5-7-16(8-6-15)24(21,22)11-10-13(2)19/h4-9,12-13,19-20H,3,10-11H2,1-2H3
InChIKeyFLGZWTBJOMZWOO-UHFFFAOYSA-N
XLogP3.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol?
The IUPAC name of 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol (CID 59191248) is 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol.
What is the SMILES notation for 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol?
The canonical SMILES for 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol is CCc1ccc(Oc2ccc(S(=O)(=O)CCC(C)O)cc2)c(O)c1.
What is the InChIKey of 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol?
The InChIKey is FLGZWTBJOMZWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-3-14-4-9-18(17(20)12-14)23-15-5-7-16(8-6-15)24(21,22)11-10-13(2)19/h4-9,12-13,19-20H,3,10-11H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol?
5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol has a molecular weight of 350.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(3-hydroxybutylsulfonyl)phenoxy]phenol is sourced from PubChem (CID 59191248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).