2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid

C15H13NO4S — CID 43519862

IUPAC2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c17-15(18)13-3-1-2-4-14(13)21-10-9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,17,18)
InChIKeyOEFPJGQOPUSOBX-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid

2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid (PubChem CID 43519862) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
PubChem CID43519862
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO4S/c17-15(18)13-3-1-2-4-14(13)21-10-9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,17,18)
InChIKeyOEFPJGQOPUSOBX-UHFFFAOYSA-N
XLogP3.63
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
CID 2807540
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
3-benzylsulfanyl-2-nitrobenzoic acid
CID 115542611
2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid
CID 71156725
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(2S)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 124504784
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid
CID 157344982

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid?
The IUPAC name of 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid (CID 43519862) is 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid?
The InChIKey is OEFPJGQOPUSOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)13-3-1-2-4-14(13)21-10-9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid?
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 43519862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).