(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one

C14H15NO4S — CID 11098356

IUPAC(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CCC=C[C@@H]32)cc1
InChIInChI=1S/C14H15NO4S/c1-10-6-8-11(9-7-10)20(17,18)15-12-4-2-3-5-13(12)19-14(15)16/h2,4,6-9,12-13H,3,5H2,1H3/t12-,13+/m0/s1
InChIKeyFCALJQZFCAUXLP-QWHCGFSZSA-N
MW293.34 g/mol
LogP2.22
Rot. Bonds2

About (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one

(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one (PubChem CID 11098356) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
PubChem CID11098356
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CCC=C[C@@H]32)cc1
InChIInChI=1S/C14H15NO4S/c1-10-6-8-11(9-7-10)20(17,18)15-12-4-2-3-5-13(12)19-14(15)16/h2,4,6-9,12-13H,3,5H2,1H3/t12-,13+/m0/s1
InChIKeyFCALJQZFCAUXLP-QWHCGFSZSA-N
XLogP2.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
CID 101064112
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 102263590
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177624
(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
CID 101469434
(4S,5R)-5-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 101220474
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141036
(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one (CID 11098356) is (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)O[C@@H]3CCC=C[C@@H]32)cc1.
What is the InChIKey of (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
The InChIKey is FCALJQZFCAUXLP-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-10-6-8-11(9-7-10)20(17,18)15-12-4-2-3-5-13(12)19-14(15)16/h2,4,6-9,12-13H,3,5H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one?
(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one has a molecular weight of 293.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 11098356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).