5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid

C21H22N2O8S4 — CID 100996196

IUPAC5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SSCCCCCCCSSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O8S4/c24-20(25)16-12-14(6-8-18(16)22(28)29)34-32-10-4-2-1-3-5-11-33-35-15-7-9-19(23(30)31)17(13-15)21(26)27/h6-9,12-13H,1-5,10-11H2,(H,24,25)(H,26,27)
InChIKeyUKYDWDPTVWSFCW-UHFFFAOYSA-N
MW558.68 g/mol
LogP7.03
Rot. Bonds16

About 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid

5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid (PubChem CID 100996196) has the molecular formula C21H22N2O8S4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
PubChem CID100996196
Molecular FormulaC21H22N2O8S4
Molecular Weight558.68 g/mol
Exact Mass558.03
IUPAC Name5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SSCCCCCCCSSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O8S4/c24-20(25)16-12-14(6-8-18(16)22(28)29)34-32-10-4-2-1-3-5-11-33-35-15-7-9-19(23(30)31)17(13-15)21(26)27/h6-9,12-13H,1-5,10-11H2,(H,24,25)(H,26,27)
InChIKeyUKYDWDPTVWSFCW-UHFFFAOYSA-N
XLogP7.03
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
CID 172606325
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CID 87695706
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
CID 131882464
CID 131882464
2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid
CID 87695894
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
2-nitro-4-(phenyldisulfanyl)benzoic acid
CID 90208374
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
CID 51354468

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid (CID 100996196) is 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid is O=C(O)c1cc(SSCCCCCCCSSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid?
The InChIKey is UKYDWDPTVWSFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S4/c24-20(25)16-12-14(6-8-18(16)22(28)29)34-32-10-4-2-1-3-5-11-33-35-15-7-9-19(23(30)31)17(13-15)21(26)27/h6-9,12-13H,1-5,10-11H2,(H,24,25)(H,26,27).
What are the key properties of 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid?
5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid has a molecular weight of 558.68 g/mol, XLogP of 7.03, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 100996196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).