2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid

C30H26ClNO6S — CID 87845077

IUPAC2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2Cl)[C@@H](c2ccc(-c3ccccc3S(=O)(=O)O)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26ClNO6S/c31-25-12-6-4-11-22(25)26(33)17-16-24-29(32(30(24)35)20-8-2-1-3-9-20)23-15-14-19(18-27(23)34)21-10-5-7-13-28(21)39(36,37)38/h1-15,18,24,26,29,33-34H,16-17H2,(H,36,37,38)/t24-,26+,29-/m1/s1
InChIKeyCBAXYGJNOYQRSN-DOBADDLBSA-N
MW564.06 g/mol
LogP6.18
Rot. Bonds8

About 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid

2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid (PubChem CID 87845077) has the molecular formula C30H26ClNO6S and a molecular weight of 564.06 g/mol. Its IUPAC name is 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
PubChem CID87845077
Molecular FormulaC30H26ClNO6S
Molecular Weight564.06 g/mol
Exact Mass563.12
IUPAC Name2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2Cl)[C@@H](c2ccc(-c3ccccc3S(=O)(=O)O)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26ClNO6S/c31-25-12-6-4-11-22(25)26(33)17-16-24-29(32(30(24)35)20-8-2-1-3-9-20)23-15-14-19(18-27(23)34)21-10-5-7-13-28(21)39(36,37)38/h1-15,18,24,26,29,33-34H,16-17H2,(H,36,37,38)/t24-,26+,29-/m1/s1
InChIKeyCBAXYGJNOYQRSN-DOBADDLBSA-N
XLogP6.18
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The IUPAC name of 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid (CID 87845077) is 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The canonical SMILES for 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid is O=C1[C@H](CC[C@H](O)c2ccccc2Cl)[C@@H](c2ccc(-c3ccccc3S(=O)(=O)O)cc2O)N1c1ccccc1.
What is the InChIKey of 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The InChIKey is CBAXYGJNOYQRSN-DOBADDLBSA-N. The full InChI is InChI=1S/C30H26ClNO6S/c31-25-12-6-4-11-22(25)26(33)17-16-24-29(32(30(24)35)20-8-2-1-3-9-20)23-15-14-19(18-27(23)34)21-10-5-7-13-28(21)39(36,37)38/h1-15,18,24,26,29,33-34H,16-17H2,(H,36,37,38)/t24-,26+,29-/m1/s1.
What are the key properties of 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid has a molecular weight of 564.06 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,3R)-3-[(3S)-3-(2-chlorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid is sourced from PubChem (CID 87845077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).