2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid

C27H21NO6S2 — CID 170788133

IUPAC2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
SMILESCc1cccc(Sc2ccccc2C(=O)O)c1.O=C(O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12O2S.C13H9NO4S/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16;15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h2-9H,1H3,(H,15,16);1-8H,(H,15,16)
InChIKeyCBSMHZLAJUIRKE-UHFFFAOYSA-N
MW519.60 g/mol
LogP7.29
Rot. Bonds7

About 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid

2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid (PubChem CID 170788133) has the molecular formula C27H21NO6S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
PubChem CID170788133
Molecular FormulaC27H21NO6S2
Molecular Weight519.60 g/mol
Exact Mass519.08
IUPAC Name2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
SMILESCc1cccc(Sc2ccccc2C(=O)O)c1.O=C(O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12O2S.C13H9NO4S/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16;15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h2-9H,1H3,(H,15,16);1-8H,(H,15,16)
InChIKeyCBSMHZLAJUIRKE-UHFFFAOYSA-N
XLogP7.29
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
CID 62688959
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid (CID 170788133) is 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid is Cc1cccc(Sc2ccccc2C(=O)O)c1.O=C(O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is CBSMHZLAJUIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S.C13H9NO4S/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16;15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h2-9H,1H3,(H,15,16);1-8H,(H,15,16).
What are the key properties of 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid?
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 519.60 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 170788133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).