2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid

C14H10ClNO4S — CID 91876949

IUPAC2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H10ClNO4S/c15-12-6-5-11(8-13(12)16(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyVQBWGLQEUXBPPF-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid

2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid (PubChem CID 91876949) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
PubChem CID91876949
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H10ClNO4S/c15-12-6-5-11(8-13(12)16(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyVQBWGLQEUXBPPF-UHFFFAOYSA-N
XLogP4.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.03
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-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
1-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)propan-2-one
CID 165048389
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
1-chloro-4-ethylsulfanyl-2-nitrobenzene
CID 91876502
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
2-[2-chloro-5-(4-iodophenyl)sulfanylphenyl]acetic acid
CID 91876752
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid (CID 91876949) is 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid?
The InChIKey is VQBWGLQEUXBPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-12-6-5-11(8-13(12)16(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid?
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid has a molecular weight of 323.76 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91876949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).