(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid

C13H15NO6S — CID 106673603

IUPAC(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(S(=O)(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H15NO6S/c15-11-7-14(8-12(11)16)21(19,20)10-3-1-2-9(6-10)4-5-13(17)18/h1-6,11-12,15-16H,7-8H2,(H,17,18)/b5-4+
InChIKeyPJGALZHPAGLANY-SNAWJCMRSA-N
MW313.33 g/mol
LogP-0.49
Rot. Bonds4

About (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid

(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid (PubChem CID 106673603) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
PubChem CID106673603
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(S(=O)(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H15NO6S/c15-11-7-14(8-12(11)16)21(19,20)10-3-1-2-9(6-10)4-5-13(17)18/h1-6,11-12,15-16H,7-8H2,(H,17,18)/b5-4+
InChIKeyPJGALZHPAGLANY-SNAWJCMRSA-N
XLogP-0.49
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid (CID 106673603) is (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(S(=O)(=O)N2CC(O)C(O)C2)c1.
What is the InChIKey of (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The InChIKey is PJGALZHPAGLANY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15NO6S/c15-11-7-14(8-12(11)16)21(19,20)10-3-1-2-9(6-10)4-5-13(17)18/h1-6,11-12,15-16H,7-8H2,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid has a molecular weight of 313.33 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 106673603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).