4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol

C18H22O7S2 — CID 174715245

IUPAC4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol
SMILESCCC(COCCS(=O)(=O)c1ccc(O)cc1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C18H22O7S2/c1-2-16(27(23,24)18-9-5-15(20)6-10-18)13-25-11-12-26(21,22)17-7-3-14(19)4-8-17/h3-10,16,19-20H,2,11-13H2,1H3
InChIKeyIHXMEMBWRUGNGP-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.14
Rot. Bonds9

About 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol

4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol (PubChem CID 174715245) has the molecular formula C18H22O7S2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol.

Molecular Properties

Compound Name4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol
PubChem CID174715245
Molecular FormulaC18H22O7S2
Molecular Weight414.50 g/mol
Exact Mass414.08
IUPAC Name4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol
SMILESCCC(COCCS(=O)(=O)c1ccc(O)cc1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C18H22O7S2/c1-2-16(27(23,24)18-9-5-15(20)6-10-18)13-25-11-12-26(21,22)17-7-3-14(19)4-8-17/h3-10,16,19-20H,2,11-13H2,1H3
InChIKeyIHXMEMBWRUGNGP-UHFFFAOYSA-N
XLogP2.14
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol?
The IUPAC name of 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol (CID 174715245) is 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol.
What is the SMILES notation for 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol?
The canonical SMILES for 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol is CCC(COCCS(=O)(=O)c1ccc(O)cc1)S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol?
The InChIKey is IHXMEMBWRUGNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7S2/c1-2-16(27(23,24)18-9-5-15(20)6-10-18)13-25-11-12-26(21,22)17-7-3-14(19)4-8-17/h3-10,16,19-20H,2,11-13H2,1H3.
What are the key properties of 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol?
4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol has a molecular weight of 414.50 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-hydroxyphenyl)sulfonylbutoxy]ethylsulfonyl]phenol is sourced from PubChem (CID 174715245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).