(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate

C15H12ClNO7S2 — CID 40601095

IUPAC(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
SMILESCS(=O)(=O)c1ccc([S@](=O)CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClNO7S2/c1-26(22,23)12-6-7-14(13(8-12)17(19)20)25(21)9-15(18)24-11-4-2-10(16)3-5-11/h2-8H,9H2,1H3/t25-/m1/s1
InChIKeyURAUTQXEKHNNHE-RUZDIDTESA-N
MW417.85 g/mol
LogP2.36
Rot. Bonds6

About (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate

(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate (PubChem CID 40601095) has the molecular formula C15H12ClNO7S2 and a molecular weight of 417.85 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
PubChem CID40601095
Molecular FormulaC15H12ClNO7S2
Molecular Weight417.85 g/mol
Exact Mass416.97
IUPAC Name(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
SMILESCS(=O)(=O)c1ccc([S@](=O)CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClNO7S2/c1-26(22,23)12-6-7-14(13(8-12)17(19)20)25(21)9-15(18)24-11-4-2-10(16)3-5-11/h2-8H,9H2,1H3/t25-/m1/s1
InChIKeyURAUTQXEKHNNHE-RUZDIDTESA-N
XLogP2.36
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.36
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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Related Compounds

(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853
(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601097
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261832
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
2-(4-chloro-2-nitrophenyl)sulfinylethanol
CID 117060540
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate?
The IUPAC name of (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate (CID 40601095) is (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate.
What is the SMILES notation for (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate?
The canonical SMILES for (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate is CS(=O)(=O)c1ccc([S@](=O)CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate?
The InChIKey is URAUTQXEKHNNHE-RUZDIDTESA-N. The full InChI is InChI=1S/C15H12ClNO7S2/c1-26(22,23)12-6-7-14(13(8-12)17(19)20)25(21)9-15(18)24-11-4-2-10(16)3-5-11/h2-8H,9H2,1H3/t25-/m1/s1.
What are the key properties of (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate?
(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate has a molecular weight of 417.85 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate is sourced from PubChem (CID 40601095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).