2,6-bis(4-hydroxyphenyl)benzenesulfonate

C18H13O5S- — CID 176583554

IUPAC2,6-bis(4-hydroxyphenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(-c2ccc(O)cc2)cccc1-c1ccc(O)cc1
InChIInChI=1S/C18H14O5S/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)24(21,22)23)13-6-10-15(20)11-7-13/h1-11,19-20H,(H,21,22,23)/p-1
InChIKeyKGBAPAPKIBHXHI-UHFFFAOYSA-M
MW341.36 g/mol
LogP3.34
Rot. Bonds3

About 2,6-bis(4-hydroxyphenyl)benzenesulfonate

2,6-bis(4-hydroxyphenyl)benzenesulfonate (PubChem CID 176583554) has the molecular formula C18H13O5S- and a molecular weight of 341.36 g/mol. Its IUPAC name is 2,6-bis(4-hydroxyphenyl)benzenesulfonate.

Molecular Properties

Compound Name2,6-bis(4-hydroxyphenyl)benzenesulfonate
PubChem CID176583554
Molecular FormulaC18H13O5S-
Molecular Weight341.36 g/mol
Exact Mass341.05
IUPAC Name2,6-bis(4-hydroxyphenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(-c2ccc(O)cc2)cccc1-c1ccc(O)cc1
InChIInChI=1S/C18H14O5S/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)24(21,22)23)13-6-10-15(20)11-7-13/h1-11,19-20H,(H,21,22,23)/p-1
InChIKeyKGBAPAPKIBHXHI-UHFFFAOYSA-M
XLogP3.34
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid
CID 20976839
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
4-(3-chloro-2-nitrophenyl)phenol
CID 71044316
dihydroxy(oxo)phosphanium;4-[2-(4-hydroxyphenyl)phenyl]phenol
CID 160747742
5,6-bis(4-hydroxyphenyl)acenaphthylene-1,2-dione
CID 174915841
disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601
zinc;bis(4-hydroxybenzenesulfonate);hydrate
CID 140994815
2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
2,6-bis(4-chlorophenyl)benzenesulfonic acid
CID 174866893
anthracene-9,10-dione;benzene-1,4-diol
CID 70474233
2-(4-hydroxyphenyl)-6-iodophenol
CID 101468011
3-(4-hydroxyphenyl)phthalic acid
CID 45486596

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-hydroxyphenyl)benzenesulfonate?
The IUPAC name of 2,6-bis(4-hydroxyphenyl)benzenesulfonate (CID 176583554) is 2,6-bis(4-hydroxyphenyl)benzenesulfonate.
What is the SMILES notation for 2,6-bis(4-hydroxyphenyl)benzenesulfonate?
The canonical SMILES for 2,6-bis(4-hydroxyphenyl)benzenesulfonate is O=S(=O)([O-])c1c(-c2ccc(O)cc2)cccc1-c1ccc(O)cc1.
What is the InChIKey of 2,6-bis(4-hydroxyphenyl)benzenesulfonate?
The InChIKey is KGBAPAPKIBHXHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14O5S/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)24(21,22)23)13-6-10-15(20)11-7-13/h1-11,19-20H,(H,21,22,23)/p-1.
What are the key properties of 2,6-bis(4-hydroxyphenyl)benzenesulfonate?
2,6-bis(4-hydroxyphenyl)benzenesulfonate has a molecular weight of 341.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-hydroxyphenyl)benzenesulfonate is sourced from PubChem (CID 176583554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).