(2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H18FNO11S — CID 25094799

IUPAC(2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=Cc1cc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2nc(-c3ccc(S(=O)(=O)O)c(F)c3)oc12
InChIInChI=1S/C21H18FNO11S/c1-2-8-5-10(32-21-16(26)14(24)15(25)18(34-21)20(27)28)7-12-17(8)33-19(23-12)9-3-4-13(11(22)6-9)35(29,30)31/h2-7,14-16,18,21,24-26H,1H2,(H,27,28)(H,29,30,31)/t14-,15-,16+,18-,21?/m0/s1
InChIKeyUXLNEKTVFNIAAN-YSAJFMKNSA-N
MW511.44 g/mol
LogP0.79
Rot. Bonds6

About (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 25094799) has the molecular formula C21H18FNO11S and a molecular weight of 511.44 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID25094799
Molecular FormulaC21H18FNO11S
Molecular Weight511.44 g/mol
Exact Mass511.06
IUPAC Name(2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=Cc1cc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2nc(-c3ccc(S(=O)(=O)O)c(F)c3)oc12
InChIInChI=1S/C21H18FNO11S/c1-2-8-5-10(32-21-16(26)14(24)15(25)18(34-21)20(27)28)7-12-17(8)33-19(23-12)9-3-4-13(11(22)6-9)35(29,30)31/h2-7,14-16,18,21,24-26H,1H2,(H,27,28)(H,29,30,31)/t14-,15-,16+,18-,21?/m0/s1
InChIKeyUXLNEKTVFNIAAN-YSAJFMKNSA-N
XLogP0.79
TPSA196.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 25094799) is (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=Cc1cc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2nc(-c3ccc(S(=O)(=O)O)c(F)c3)oc12.
What is the InChIKey of (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UXLNEKTVFNIAAN-YSAJFMKNSA-N. The full InChI is InChI=1S/C21H18FNO11S/c1-2-8-5-10(32-21-16(26)14(24)15(25)18(34-21)20(27)28)7-12-17(8)33-19(23-12)9-3-4-13(11(22)6-9)35(29,30)31/h2-7,14-16,18,21,24-26H,1H2,(H,27,28)(H,29,30,31)/t14-,15-,16+,18-,21?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 511.44 g/mol, XLogP of 0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 25094799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).