2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid

C15H13NO4S — CID 130409085

IUPAC2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CSc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO4S/c17-15(18)8-11-4-6-12(7-5-11)10-21-14-3-1-2-13(9-14)16(19)20/h1-7,9H,8,10H2,(H,17,18)
InChIKeyXUBJICQPFZWLMO-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid

2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 130409085) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid
PubChem CID130409085
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CSc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO4S/c17-15(18)8-11-4-6-12(7-5-11)10-21-14-3-1-2-13(9-14)16(19)20/h1-7,9H,8,10H2,(H,17,18)
InChIKeyXUBJICQPFZWLMO-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid
CID 66879990
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide
CID 1255671
2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol
CID 171071962
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 19299704
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
2-[2-[(3-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 113314396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid (CID 130409085) is 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CSc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is XUBJICQPFZWLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)8-11-4-6-12(7-5-11)10-21-14-3-1-2-13(9-14)16(19)20/h1-7,9H,8,10H2,(H,17,18).
What are the key properties of 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 303.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 130409085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).