4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid

C15H14O10S2 — CID 141411359

IUPAC4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid
SMILESO=C(OCCc1ccccc1)c1c(O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C15H14O10S2/c16-13-10(26(19,20)21)8-11(27(22,23)24)14(17)12(13)15(18)25-7-6-9-4-2-1-3-5-9/h1-5,8,16-17H,6-7H2,(H,19,20,21)(H,22,23,24)
InChIKeyYJYXEUVKIGGRFZ-UHFFFAOYSA-N
MW418.40 g/mol
LogP0.99
Rot. Bonds6

About 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid

4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid (PubChem CID 141411359) has the molecular formula C15H14O10S2 and a molecular weight of 418.40 g/mol. Its IUPAC name is 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid
PubChem CID141411359
Molecular FormulaC15H14O10S2
Molecular Weight418.40 g/mol
Exact Mass418.00
IUPAC Name4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid
SMILESO=C(OCCc1ccccc1)c1c(O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C15H14O10S2/c16-13-10(26(19,20)21)8-11(27(22,23)24)14(17)12(13)15(18)25-7-6-9-4-2-1-3-5-9/h1-5,8,16-17H,6-7H2,(H,19,20,21)(H,22,23,24)
InChIKeyYJYXEUVKIGGRFZ-UHFFFAOYSA-N
XLogP0.99
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-hydroxybenzoate
CID 11977778
5-benzyl-2-hydroxybenzene-1,3-disulfonic acid
CID 19033766
2-phenylethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 150266858
2-phenylethyl 2-hydroxy-3-methylbenzoate
CID 15349136
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
2-phenylethyl acetate
CID 7654
2-(2-phenylethoxycarbonylamino)oxyacetic acid
CID 91667031
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
CID 6421945
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
acetic acid;2-phenylethyl acetate
CID 174791962
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid?
The IUPAC name of 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid (CID 141411359) is 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid is O=C(OCCc1ccccc1)c1c(O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid?
The InChIKey is YJYXEUVKIGGRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O10S2/c16-13-10(26(19,20)21)8-11(27(22,23)24)14(17)12(13)15(18)25-7-6-9-4-2-1-3-5-9/h1-5,8,16-17H,6-7H2,(H,19,20,21)(H,22,23,24).
What are the key properties of 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid?
4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid has a molecular weight of 418.40 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 141411359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).