4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid

C18H14O6S2 — CID 59847587

IUPAC4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid
SMILESO=S(O)c1ccc(Oc2cccc(Oc3ccc(S(=O)O)cc3)c2)cc1
InChIInChI=1S/C18H14O6S2/c19-25(20)17-8-4-13(5-9-17)23-15-2-1-3-16(12-15)24-14-6-10-18(11-7-14)26(21)22/h1-12H,(H,19,20)(H,21,22)
InChIKeyCBMJZSCSJQPZHG-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.43
Rot. Bonds6

About 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid

4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid (PubChem CID 59847587) has the molecular formula C18H14O6S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid.

Molecular Properties

Compound Name4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid
PubChem CID59847587
Molecular FormulaC18H14O6S2
Molecular Weight390.44 g/mol
Exact Mass390.02
IUPAC Name4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid
SMILESO=S(O)c1ccc(Oc2cccc(Oc3ccc(S(=O)O)cc3)c2)cc1
InChIInChI=1S/C18H14O6S2/c19-25(20)17-8-4-13(5-9-17)23-15-2-1-3-16(12-15)24-14-6-10-18(11-7-14)26(21)22/h1-12H,(H,19,20)(H,21,22)
InChIKeyCBMJZSCSJQPZHG-UHFFFAOYSA-N
XLogP4.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
CID 59847586
3-(3-bromophenoxy)benzenesulfinic acid
CID 57445485
4-quinolin-3-yloxybenzenesulfinic acid
CID 57445519
1,3-bis(4-methoxyphenoxy)benzene
CID 629519
1-fluoro-4-[3-[3-[3-[3-(4-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338364
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
1-iodo-4-[3-[4-(4-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494478
1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
1-iodo-3-[3-[4-(3-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494556
1,4-bis[3-(3-fluorophenoxy)phenoxy]benzene
CID 22338391
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid?
The IUPAC name of 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid (CID 59847587) is 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid.
What is the SMILES notation for 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid?
The canonical SMILES for 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid is O=S(O)c1ccc(Oc2cccc(Oc3ccc(S(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid?
The InChIKey is CBMJZSCSJQPZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6S2/c19-25(20)17-8-4-13(5-9-17)23-15-2-1-3-16(12-15)24-14-6-10-18(11-7-14)26(21)22/h1-12H,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid?
4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid has a molecular weight of 390.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid is sourced from PubChem (CID 59847587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).