2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid

C11H14N2O9S — CID 42533832

IUPAC2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid
SMILESO=[N+]([O-])c1cc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1S(=O)(=O)O
InChIInChI=1S/C11H14N2O9S/c14-7-4-22-11(10(16)9(7)15)12-5-1-2-8(23(19,20)21)6(3-5)13(17)18/h1-3,7,9-12,14-16H,4H2,(H,19,20,21)/t7-,9+,10-,11-/m1/s1
InChIKeyFDYSBHKUFSCUAV-APHKKCJPSA-N
MW350.31 g/mol
LogP-1.31
Rot. Bonds4

About 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid

2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid (PubChem CID 42533832) has the molecular formula C11H14N2O9S and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid
PubChem CID42533832
Molecular FormulaC11H14N2O9S
Molecular Weight350.31 g/mol
Exact Mass350.04
IUPAC Name2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid
SMILESO=[N+]([O-])c1cc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1S(=O)(=O)O
InChIInChI=1S/C11H14N2O9S/c14-7-4-22-11(10(16)9(7)15)12-5-1-2-8(23(19,20)21)6(3-5)13(17)18/h1-3,7,9-12,14-16H,4H2,(H,19,20,21)/t7-,9+,10-,11-/m1/s1
InChIKeyFDYSBHKUFSCUAV-APHKKCJPSA-N
XLogP-1.31
TPSA179.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
(2R,3R,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728370
(2R,3S,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728371
(2R,3R,4R,5R)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 7065335
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
2-nitro-4-[[(2R)-oxolan-2-yl]amino]benzenesulfonamide
CID 168730220
(2R,3S,4R,5R)-2-(4-hydroxyanilino)oxane-3,4,5-triol
CID 7452610
(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 7123834
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
CID 168540910
4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid
CID 168524152

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid (CID 42533832) is 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid is O=[N+]([O-])c1cc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid?
The InChIKey is FDYSBHKUFSCUAV-APHKKCJPSA-N. The full InChI is InChI=1S/C11H14N2O9S/c14-7-4-22-11(10(16)9(7)15)12-5-1-2-8(23(19,20)21)6(3-5)13(17)18/h1-3,7,9-12,14-16H,4H2,(H,19,20,21)/t7-,9+,10-,11-/m1/s1.
What are the key properties of 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid?
2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid has a molecular weight of 350.31 g/mol, XLogP of -1.31, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 42533832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).