6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H17NO7S — CID 57040305

IUPAC6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)cc1
InChIInChI=1S/C16H17NO7S/c1-8-3-5-10(6-4-8)25(22,23)24-12-7-11-13(9(2)18)15(19)17(11)14(12)16(20)21/h3-6,9,11,13,18H,7H2,1-2H3,(H,20,21)
InChIKeyHDYRYWVJJMLCKR-UHFFFAOYSA-N
MW367.38 g/mol
LogP0.61
Rot. Bonds5

About 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57040305) has the molecular formula C16H17NO7S and a molecular weight of 367.38 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57040305
Molecular FormulaC16H17NO7S
Molecular Weight367.38 g/mol
Exact Mass367.07
IUPAC Name6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)cc1
InChIInChI=1S/C16H17NO7S/c1-8-3-5-10(6-4-8)25(22,23)24-12-7-11-13(9(2)18)15(19)17(11)14(12)16(20)21/h3-6,9,11,13,18H,7H2,1-2H3,(H,20,21)
InChIKeyHDYRYWVJJMLCKR-UHFFFAOYSA-N
XLogP0.61
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139645813
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57194494
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844823
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-phenylethenyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10732887
(5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11646311
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844617
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(methoxycarbonylamino)methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844517
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57040305) is 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1ccc(S(=O)(=O)OC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)cc1.
What is the InChIKey of 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is HDYRYWVJJMLCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7S/c1-8-3-5-10(6-4-8)25(22,23)24-12-7-11-13(9(2)18)15(19)17(11)14(12)16(20)21/h3-6,9,11,13,18H,7H2,1-2H3,(H,20,21).
What are the key properties of 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57040305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).