4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

C16H16O8PS-3 — CID 91934190

IUPAC4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccc(O)cc2)c1)S(=O)(=O)[O-]
InChIInChI=1S/C16H19O8PS/c17-13-7-9-14(10-8-13)24-15-5-1-3-12(11-15)4-2-6-16(25(18,19)20)26(21,22)23/h1,3,5,7-11,16-17H,2,4,6H2,(H2,18,19,20)(H,21,22,23)/p-3
InChIKeyBACQEWXQGHYYEU-UHFFFAOYSA-K
MW399.34 g/mol
LogP1.29
Rot. Bonds8

About 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (PubChem CID 91934190) has the molecular formula C16H16O8PS-3 and a molecular weight of 399.34 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.

Molecular Properties

Compound Name4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
PubChem CID91934190
Molecular FormulaC16H16O8PS-3
Molecular Weight399.34 g/mol
Exact Mass399.03
IUPAC Name4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccc(O)cc2)c1)S(=O)(=O)[O-]
InChIInChI=1S/C16H19O8PS/c17-13-7-9-14(10-8-13)24-15-5-1-3-12(11-15)4-2-6-16(25(18,19)20)26(21,22)23/h1,3,5,7-11,16-17H,2,4,6H2,(H2,18,19,20)(H,21,22,23)/p-3
InChIKeyBACQEWXQGHYYEU-UHFFFAOYSA-K
XLogP1.29
TPSA149.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
CID 25223966
2-(3-phenoxyphenyl)-1-phosphonatoethanesulfonate
CID 56947013
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate
CID 160637593
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007845
[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
CID 87171992
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium
CID 87689419
potassium 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783431

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The IUPAC name of 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (CID 91934190) is 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.
What is the SMILES notation for 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The canonical SMILES for 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(O)cc2)c1)S(=O)(=O)[O-].
What is the InChIKey of 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The InChIKey is BACQEWXQGHYYEU-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H19O8PS/c17-13-7-9-14(10-8-13)24-15-5-1-3-12(11-15)4-2-6-16(25(18,19)20)26(21,22)23/h1,3,5,7-11,16-17H,2,4,6H2,(H2,18,19,20)(H,21,22,23)/p-3.
What are the key properties of 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate has a molecular weight of 399.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is sourced from PubChem (CID 91934190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).