sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate

C9H7NaO7S — CID 169435793

IUPACsodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate
SMILESO=C(O)/C=C/c1ccc(OS(=O)(=O)[O-])c(O)c1.[Na+]
InChIInChI=1S/C9H8O7S.Na/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15;/h1-5,10H,(H,11,12)(H,13,14,15);/q;+1/p-1/b4-2+;
InChIKeyNVQRXTIHMGDTJO-VEELZWTKSA-M
MW282.20 g/mol
LogP-2.67
Rot. Bonds4

About sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate

sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate (PubChem CID 169435793) has the molecular formula C9H7NaO7S and a molecular weight of 282.20 g/mol. Its IUPAC name is sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate.

Molecular Properties

Compound Namesodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate
PubChem CID169435793
Molecular FormulaC9H7NaO7S
Molecular Weight282.20 g/mol
Exact Mass281.98
IUPAC Namesodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate
SMILESO=C(O)/C=C/c1ccc(OS(=O)(=O)[O-])c(O)c1.[Na+]
InChIInChI=1S/C9H8O7S.Na/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15;/h1-5,10H,(H,11,12)(H,13,14,15);/q;+1/p-1/b4-2+;
InChIKeyNVQRXTIHMGDTJO-VEELZWTKSA-M
XLogP-2.67
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid
CID 122463176

Frequently Asked Questions

What is the IUPAC name of sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate?
The IUPAC name of sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate (CID 169435793) is sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate.
What is the SMILES notation for sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate?
The canonical SMILES for sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate is O=C(O)/C=C/c1ccc(OS(=O)(=O)[O-])c(O)c1.[Na+].
What is the InChIKey of sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate?
The InChIKey is NVQRXTIHMGDTJO-VEELZWTKSA-M. The full InChI is InChI=1S/C9H8O7S.Na/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15;/h1-5,10H,(H,11,12)(H,13,14,15);/q;+1/p-1/b4-2+;.
What are the key properties of sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate?
sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate has a molecular weight of 282.20 g/mol, XLogP of -2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate is sourced from PubChem (CID 169435793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).