phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate

C22H25NO5S — CID 53384089

IUPACphenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C22H25NO5S/c1-16-11-13-18(14-12-16)29(25,26)23-19-9-5-6-10-20(19)28-21(23)15-22(24)27-17-7-3-2-4-8-17/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3/t19?,20?,21-/m0/s1
InChIKeyPJSRLBULLRQHBL-CBNMVNINSA-N
MW415.51 g/mol
LogP3.65
Rot. Bonds5

About phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate

phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate (PubChem CID 53384089) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
PubChem CID53384089
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namephenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C22H25NO5S/c1-16-11-13-18(14-12-16)29(25,26)23-19-9-5-6-10-20(19)28-21(23)15-22(24)27-17-7-3-2-4-8-17/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3/t19?,20?,21-/m0/s1
InChIKeyPJSRLBULLRQHBL-CBNMVNINSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The IUPAC name of phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate (CID 53384089) is phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate.
What is the SMILES notation for phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The canonical SMILES for phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate is Cc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The InChIKey is PJSRLBULLRQHBL-CBNMVNINSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-16-11-13-18(14-12-16)29(25,26)23-19-9-5-6-10-20(19)28-21(23)15-22(24)27-17-7-3-2-4-8-17/h2-4,7-8,11-14,19-21H,5-6,9-10,15H2,1H3/t19?,20?,21-/m0/s1.
What are the key properties of phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate has a molecular weight of 415.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate is sourced from PubChem (CID 53384089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).