[(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate

C28H23BClNO6S — CID 101150168

IUPAC[(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2B(c3ccc(Cl)cc3)OC(=O)[C@@H]2[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H23BClNO6S/c1-18-7-15-25(16-8-18)38(34,35)31-26(28(33)37-29(31)23-11-13-24(30)14-12-23)19(2)36-27(32)22-10-9-20-5-3-4-6-21(20)17-22/h3-17,19,26H,1-2H3/t19-,26-/m0/s1
InChIKeyVHZIAJHGMNRLQV-SIBVEZHUSA-N
MW547.83 g/mol
LogP4.36
Rot. Bonds6

About [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate

[(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate (PubChem CID 101150168) has the molecular formula C28H23BClNO6S and a molecular weight of 547.83 g/mol. Its IUPAC name is [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate
PubChem CID101150168
Molecular FormulaC28H23BClNO6S
Molecular Weight547.83 g/mol
Exact Mass547.10
IUPAC Name[(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2B(c3ccc(Cl)cc3)OC(=O)[C@@H]2[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H23BClNO6S/c1-18-7-15-25(16-8-18)38(34,35)31-26(28(33)37-29(31)23-11-13-24(30)14-12-23)19(2)36-27(32)22-10-9-20-5-3-4-6-21(20)17-22/h3-17,19,26H,1-2H3/t19-,26-/m0/s1
InChIKeyVHZIAJHGMNRLQV-SIBVEZHUSA-N
XLogP4.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.83
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate?
The IUPAC name of [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate (CID 101150168) is [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate?
The canonical SMILES for [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate is Cc1ccc(S(=O)(=O)N2B(c3ccc(Cl)cc3)OC(=O)[C@@H]2[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate?
The InChIKey is VHZIAJHGMNRLQV-SIBVEZHUSA-N. The full InChI is InChI=1S/C28H23BClNO6S/c1-18-7-15-25(16-8-18)38(34,35)31-26(28(33)37-29(31)23-11-13-24(30)14-12-23)19(2)36-27(32)22-10-9-20-5-3-4-6-21(20)17-22/h3-17,19,26H,1-2H3/t19-,26-/m0/s1.
What are the key properties of [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate?
[(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate has a molecular weight of 547.83 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3,2-oxazaborolidin-4-yl]ethyl] naphthalene-2-carboxylate is sourced from PubChem (CID 101150168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).