5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid

C14H10ClNO4S — CID 104835522

IUPAC5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
SMILESCc1ccc(Sc2cccc(Cl)c2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H10ClNO4S/c1-8-5-6-9(7-10(8)14(17)18)21-12-4-2-3-11(15)13(12)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyAMUDVRQEUVDAAE-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.41
Rot. Bonds4

About 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid

5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid (PubChem CID 104835522) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
PubChem CID104835522
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
SMILESCc1ccc(Sc2cccc(Cl)c2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H10ClNO4S/c1-8-5-6-9(7-10(8)14(17)18)21-12-4-2-3-11(15)13(12)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyAMUDVRQEUVDAAE-UHFFFAOYSA-N
XLogP4.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.41
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-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
CID 104835519
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 63402216
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
3-(3-methyl-2-nitrophenyl)sulfanylphenol
CID 114041920
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid?
The IUPAC name of 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid (CID 104835522) is 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid.
What is the SMILES notation for 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid?
The canonical SMILES for 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid is Cc1ccc(Sc2cccc(Cl)c2[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid?
The InChIKey is AMUDVRQEUVDAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c1-8-5-6-9(7-10(8)14(17)18)21-12-4-2-3-11(15)13(12)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid?
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid has a molecular weight of 323.76 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid is sourced from PubChem (CID 104835522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).