3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid

C16H15NO5S — CID 123906033

IUPAC3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5S/c18-16(19)8-9-23-15-10-13(6-7-14(15)17(20)21)22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyYELPLVQSRYXMDB-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.74
Rot. Bonds8

About 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid

3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid (PubChem CID 123906033) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
PubChem CID123906033
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5S/c18-16(19)8-9-23-15-10-13(6-7-14(15)17(20)21)22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyYELPLVQSRYXMDB-UHFFFAOYSA-N
XLogP3.74
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.74
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-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123522438
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid (CID 123906033) is 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid is O=C(O)CCSc1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid?
The InChIKey is YELPLVQSRYXMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c18-16(19)8-9-23-15-10-13(6-7-14(15)17(20)21)22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19).
What are the key properties of 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid?
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid has a molecular weight of 333.37 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 123906033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).