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

C14H10ClNO4S — CID 104835507

IUPAC2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10ClNO4S/c15-11-2-1-3-12(14(11)16(19)20)21-10-6-4-9(5-7-10)8-13(17)18/h1-7H,8H2,(H,17,18)
InChIKeyCGWFUWNCDLKSNH-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.03
Rot. Bonds5

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

2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid (PubChem CID 104835507) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
PubChem CID104835507
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10ClNO4S/c15-11-2-1-3-12(14(11)16(19)20)21-10-6-4-9(5-7-10)8-13(17)18/h1-7H,8H2,(H,17,18)
InChIKeyCGWFUWNCDLKSNH-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

4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
CID 104835519
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
2-[4-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 64928181
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid (CID 104835507) is 2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2cccc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid?
The InChIKey is CGWFUWNCDLKSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-11-2-1-3-12(14(11)16(19)20)21-10-6-4-9(5-7-10)8-13(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid?
2-[4-(3-chloro-2-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-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 104835507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).