sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate

C30H25FNNaO6S — CID 87701287

IUPACsodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(S(=O)(=O)[O-])c(O)c3)cc2)N1c1ccccc1.[Na+]
InChIInChI=1S/C30H26FNO6S.Na/c31-23-13-10-20(11-14-23)26(33)16-15-25-29(32(30(25)35)24-4-2-1-3-5-24)21-8-6-19(7-9-21)22-12-17-28(27(34)18-22)39(36,37)38;/h1-14,17-18,25-26,29,33-34H,15-16H2,(H,36,37,38);/q;+1/p-1/t25-,26+,29-;/m1./s1
InChIKeyGGHZKEVREVICFE-DDLJGEAHSA-M
MW569.59 g/mol
LogP2.32
Rot. Bonds8

About sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate

sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate (PubChem CID 87701287) has the molecular formula C30H25FNNaO6S and a molecular weight of 569.59 g/mol. Its IUPAC name is sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate
PubChem CID87701287
Molecular FormulaC30H25FNNaO6S
Molecular Weight569.59 g/mol
Exact Mass569.13
IUPAC Namesodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(S(=O)(=O)[O-])c(O)c3)cc2)N1c1ccccc1.[Na+]
InChIInChI=1S/C30H26FNO6S.Na/c31-23-13-10-20(11-14-23)26(33)16-15-25-29(32(30(25)35)24-4-2-1-3-5-24)21-8-6-19(7-9-21)22-12-17-28(27(34)18-22)39(36,37)38;/h1-14,17-18,25-26,29,33-34H,15-16H2,(H,36,37,38);/q;+1/p-1/t25-,26+,29-;/m1./s1
InChIKeyGGHZKEVREVICFE-DDLJGEAHSA-M
XLogP2.32
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate?
The IUPAC name of sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate (CID 87701287) is sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate.
What is the SMILES notation for sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate?
The canonical SMILES for sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(S(=O)(=O)[O-])c(O)c3)cc2)N1c1ccccc1.[Na+].
What is the InChIKey of sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate?
The InChIKey is GGHZKEVREVICFE-DDLJGEAHSA-M. The full InChI is InChI=1S/C30H26FNO6S.Na/c31-23-13-10-20(11-14-23)26(33)16-15-25-29(32(30(25)35)24-4-2-1-3-5-24)21-8-6-19(7-9-21)22-12-17-28(27(34)18-22)39(36,37)38;/h1-14,17-18,25-26,29,33-34H,15-16H2,(H,36,37,38);/q;+1/p-1/t25-,26+,29-;/m1./s1.
What are the key properties of sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate?
sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate has a molecular weight of 569.59 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate is sourced from PubChem (CID 87701287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).