2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid

C13H15NO9S2 — CID 87695706

IUPAC2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid
SMILESO=C(O)c1cc(SSC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO9S2/c15-9-8(23-13(20)11(17)10(9)16)4-24-25-5-1-2-7(14(21)22)6(3-5)12(18)19/h1-3,8-11,13,15-17,20H,4H2,(H,18,19)/t8-,9+,10+,11-,13?/m1/s1
InChIKeyROCAWWRSBYOELE-LPGFFSAWSA-N
MW393.40 g/mol
LogP-0.17
Rot. Bonds6

About 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid

2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid (PubChem CID 87695706) has the molecular formula C13H15NO9S2 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid
PubChem CID87695706
Molecular FormulaC13H15NO9S2
Molecular Weight393.40 g/mol
Exact Mass393.02
IUPAC Name2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid
SMILESO=C(O)c1cc(SSC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO9S2/c15-9-8(23-13(20)11(17)10(9)16)4-24-25-5-1-2-7(14(21)22)6(3-5)12(18)19/h1-3,8-11,13,15-17,20H,4H2,(H,18,19)/t8-,9+,10+,11-,13?/m1/s1
InChIKeyROCAWWRSBYOELE-LPGFFSAWSA-N
XLogP-0.17
TPSA170.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196
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CID 87695894
5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
CID 172606325
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
CID 131882464
CID 131882464
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
2-nitro-4-(phenyldisulfanyl)benzoic acid
CID 90208374
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid?
The IUPAC name of 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid (CID 87695706) is 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid.
What is the SMILES notation for 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid?
The canonical SMILES for 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid is O=C(O)c1cc(SSC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid?
The InChIKey is ROCAWWRSBYOELE-LPGFFSAWSA-N. The full InChI is InChI=1S/C13H15NO9S2/c15-9-8(23-13(20)11(17)10(9)16)4-24-25-5-1-2-7(14(21)22)6(3-5)12(18)19/h1-3,8-11,13,15-17,20H,4H2,(H,18,19)/t8-,9+,10+,11-,13?/m1/s1.
What are the key properties of 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid?
2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of -0.17, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid is sourced from PubChem (CID 87695706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).