(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate

C19H21NO7S2 — CID 40601097

IUPAC(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
SMILESCc1ccc(C(C)C)c(OC(=O)C[S@](=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H21NO7S2/c1-12(2)15-7-5-13(3)9-17(15)27-19(21)11-28(24)18-8-6-14(29(4,25)26)10-16(18)20(22)23/h5-10,12H,11H2,1-4H3/t28-/m0/s1
InChIKeyNVDLDXNPLDJUJE-NDEPHWFRSA-N
MW439.51 g/mol
LogP3.14
Rot. Bonds7

About (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate

(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate (PubChem CID 40601097) has the molecular formula C19H21NO7S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
PubChem CID40601097
Molecular FormulaC19H21NO7S2
Molecular Weight439.51 g/mol
Exact Mass439.08
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
SMILESCc1ccc(C(C)C)c(OC(=O)C[S@](=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H21NO7S2/c1-12(2)15-7-5-13(3)9-17(15)27-19(21)11-28(24)18-8-6-14(29(4,25)26)10-16(18)20(22)23/h5-10,12H,11H2,1-4H3/t28-/m0/s1
InChIKeyNVDLDXNPLDJUJE-NDEPHWFRSA-N
XLogP3.14
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate (CID 40601097) is (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate is Cc1ccc(C(C)C)c(OC(=O)C[S@](=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate?
The InChIKey is NVDLDXNPLDJUJE-NDEPHWFRSA-N. The full InChI is InChI=1S/C19H21NO7S2/c1-12(2)15-7-5-13(3)9-17(15)27-19(21)11-28(24)18-8-6-14(29(4,25)26)10-16(18)20(22)23/h5-10,12H,11H2,1-4H3/t28-/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate?
(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate has a molecular weight of 439.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate is sourced from PubChem (CID 40601097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).