2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid

C9H9NO6S2 — CID 11915942

IUPAC2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
SMILESC[S@@](=O)c1ccc([S@@](=O)CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6S2/c1-17(15)6-2-3-8(7(4-6)10(13)14)18(16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/t17-,18+/m1/s1
InChIKeyBCAMGCPZXWDGJD-MSOLQXFVSA-N
MW291.31 g/mol
LogP0.52
Rot. Bonds5

About 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid

2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid (PubChem CID 11915942) has the molecular formula C9H9NO6S2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
PubChem CID11915942
Molecular FormulaC9H9NO6S2
Molecular Weight291.31 g/mol
Exact Mass290.99
IUPAC Name2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
SMILESC[S@@](=O)c1ccc([S@@](=O)CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6S2/c1-17(15)6-2-3-8(7(4-6)10(13)14)18(16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/t17-,18+/m1/s1
InChIKeyBCAMGCPZXWDGJD-MSOLQXFVSA-N
XLogP0.52
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206371
2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21209912
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206347
N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide
CID 21209852
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 3549748
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
CID 21209936
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853
4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid
CID 86756413

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid?
The IUPAC name of 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid (CID 11915942) is 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid.
What is the SMILES notation for 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid?
The canonical SMILES for 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid is C[S@@](=O)c1ccc([S@@](=O)CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid?
The InChIKey is BCAMGCPZXWDGJD-MSOLQXFVSA-N. The full InChI is InChI=1S/C9H9NO6S2/c1-17(15)6-2-3-8(7(4-6)10(13)14)18(16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/t17-,18+/m1/s1.
What are the key properties of 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid?
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid is sourced from PubChem (CID 11915942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).