2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid

C16H15NO5S — CID 957585

IUPAC2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
SMILESCOc1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H15NO5S/c1-22-12-8-6-11(7-9-12)15(10-17(20)21)23-14-5-3-2-4-13(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyPCABBWMIUCUDMA-HNNXBMFYSA-N
MW333.37 g/mol
LogP3.50
Rot. Bonds7

About 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid

2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid (PubChem CID 957585) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
PubChem CID957585
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
SMILESCOc1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H15NO5S/c1-22-12-8-6-11(7-9-12)15(10-17(20)21)23-14-5-3-2-4-13(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyPCABBWMIUCUDMA-HNNXBMFYSA-N
XLogP3.50
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.50
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-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 4633894
2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 141237614
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
ethyl 2-[2-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoate
CID 3373957
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid (CID 957585) is 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid is COc1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
The InChIKey is PCABBWMIUCUDMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-22-12-8-6-11(7-9-12)15(10-17(20)21)23-14-5-3-2-4-13(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid?
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid has a molecular weight of 333.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid is sourced from PubChem (CID 957585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).