[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate

C28H31NO8S — CID 69353836

IUPAC[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CC[C@H]2OC(=O)O)cc1
InChIInChI=1S/C28H31NO8S/c1-2-7-21-20-24(36-23-8-4-3-5-9-23)12-15-26(21)35-19-6-18-34-22-10-13-25(14-11-22)38(32,33)29-17-16-27(29)37-28(30)31/h3-5,8-15,20,27H,2,6-7,16-19H2,1H3,(H,30,31)/t27-/m1/s1
InChIKeyRKLVJHBKGQFVPK-HHHXNRCGSA-N
MW541.62 g/mol
LogP5.69
Rot. Bonds13

About [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate

[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate (PubChem CID 69353836) has the molecular formula C28H31NO8S and a molecular weight of 541.62 g/mol. Its IUPAC name is [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
PubChem CID69353836
Molecular FormulaC28H31NO8S
Molecular Weight541.62 g/mol
Exact Mass541.18
IUPAC Name[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CC[C@H]2OC(=O)O)cc1
InChIInChI=1S/C28H31NO8S/c1-2-7-21-20-24(36-23-8-4-3-5-9-23)12-15-26(21)35-19-6-18-34-22-10-13-25(14-11-22)38(32,33)29-17-16-27(29)37-28(30)31/h3-5,8-15,20,27H,2,6-7,16-19H2,1H3,(H,30,31)/t27-/m1/s1
InChIKeyRKLVJHBKGQFVPK-HHHXNRCGSA-N
XLogP5.69
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate (CID 69353836) is [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CC[C@H]2OC(=O)O)cc1.
What is the InChIKey of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate?
The InChIKey is RKLVJHBKGQFVPK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31NO8S/c1-2-7-21-20-24(36-23-8-4-3-5-9-23)12-15-26(21)35-19-6-18-34-22-10-13-25(14-11-22)38(32,33)29-17-16-27(29)37-28(30)31/h3-5,8-15,20,27H,2,6-7,16-19H2,1H3,(H,30,31)/t27-/m1/s1.
What are the key properties of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate?
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate has a molecular weight of 541.62 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69353836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).