2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid

C15H13NO5S — CID 91878908

IUPAC2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)O)cc1
InChIInChI=1S/C15H13NO5S/c1-21-12-3-5-13(6-4-12)22-14-7-2-11(16(19)20)8-10(14)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQCJSDGKMQFDAJB-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.38
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid

2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid (PubChem CID 91878908) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
PubChem CID91878908
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)O)cc1
InChIInChI=1S/C15H13NO5S/c1-21-12-3-5-13(6-4-12)22-14-7-2-11(16(19)20)8-10(14)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQCJSDGKMQFDAJB-UHFFFAOYSA-N
XLogP3.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.38
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-[5-nitro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
CID 826760
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91880029
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid (CID 91878908) is 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid is COc1ccc(Sc2ccc([N+](=O)[O-])cc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid?
The InChIKey is QCJSDGKMQFDAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-21-12-3-5-13(6-4-12)22-14-7-2-11(16(19)20)8-10(14)9-15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid?
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid has a molecular weight of 319.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid is sourced from PubChem (CID 91878908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).