1-(3-nitrophenyl)ethane-1,2-disulfonic acid

C8H9NO8S2 — CID 54039935

IUPAC1-(3-nitrophenyl)ethane-1,2-disulfonic acid
SMILESO=[N+]([O-])c1cccc(C(CS(=O)(=O)O)S(=O)(=O)O)c1
InChIInChI=1S/C8H9NO8S2/c10-9(11)7-3-1-2-6(4-7)8(19(15,16)17)5-18(12,13)14/h1-4,8H,5H2,(H,12,13,14)(H,15,16,17)
InChIKeyLLPOORRRPWPGIC-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.41
Rot. Bonds5

About 1-(3-nitrophenyl)ethane-1,2-disulfonic acid

1-(3-nitrophenyl)ethane-1,2-disulfonic acid (PubChem CID 54039935) has the molecular formula C8H9NO8S2 and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethane-1,2-disulfonic acid
PubChem CID54039935
Molecular FormulaC8H9NO8S2
Molecular Weight311.29 g/mol
Exact Mass310.98
IUPAC Name1-(3-nitrophenyl)ethane-1,2-disulfonic acid
SMILESO=[N+]([O-])c1cccc(C(CS(=O)(=O)O)S(=O)(=O)O)c1
InChIInChI=1S/C8H9NO8S2/c10-9(11)7-3-1-2-6(4-7)8(19(15,16)17)5-18(12,13)14/h1-4,8H,5H2,(H,12,13,14)(H,15,16,17)
InChIKeyLLPOORRRPWPGIC-UHFFFAOYSA-N
XLogP0.41
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.41
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
CID 7128416
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
3-nitrobenzenesulfonic acid
CID 7387
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
CID 102550503
2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid
CID 84747295

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethane-1,2-disulfonic acid?
The IUPAC name of 1-(3-nitrophenyl)ethane-1,2-disulfonic acid (CID 54039935) is 1-(3-nitrophenyl)ethane-1,2-disulfonic acid.
What is the SMILES notation for 1-(3-nitrophenyl)ethane-1,2-disulfonic acid?
The canonical SMILES for 1-(3-nitrophenyl)ethane-1,2-disulfonic acid is O=[N+]([O-])c1cccc(C(CS(=O)(=O)O)S(=O)(=O)O)c1.
What is the InChIKey of 1-(3-nitrophenyl)ethane-1,2-disulfonic acid?
The InChIKey is LLPOORRRPWPGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO8S2/c10-9(11)7-3-1-2-6(4-7)8(19(15,16)17)5-18(12,13)14/h1-4,8H,5H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 1-(3-nitrophenyl)ethane-1,2-disulfonic acid?
1-(3-nitrophenyl)ethane-1,2-disulfonic acid has a molecular weight of 311.29 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethane-1,2-disulfonic acid is sourced from PubChem (CID 54039935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).