4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid

C17H12N2O12S3 — CID 23335912

IUPAC4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C17H12N2O12S3/c20-17(11-5-4-9(19(21)22)8-15(11)34(29,30)31)18-12-6-7-13(32(23,24)25)10-2-1-3-14(16(10)12)33(26,27)28/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyHIQHABLRMMJYPX-UHFFFAOYSA-N
MW532.49 g/mol
LogP1.74
Rot. Bonds6

About 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid

4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid (PubChem CID 23335912) has the molecular formula C17H12N2O12S3 and a molecular weight of 532.49 g/mol. Its IUPAC name is 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
PubChem CID23335912
Molecular FormulaC17H12N2O12S3
Molecular Weight532.49 g/mol
Exact Mass531.96
IUPAC Name4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C17H12N2O12S3/c20-17(11-5-4-9(19(21)22)8-15(11)34(29,30)31)18-12-6-7-13(32(23,24)25)10-2-1-3-14(16(10)12)33(26,27)28/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyHIQHABLRMMJYPX-UHFFFAOYSA-N
XLogP1.74
TPSA235.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 51.74
H-Bond Donors ≤ 54
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

CID 173442073
CID 173442073
5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348288
8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
5-hydroxy-8-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 57169216
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399
trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
CID 158129218
7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
1-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348426
4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)
CID 163992828
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
2,4-dinitro-N-(2-oxo-1H-benzo[cd]indol-6-yl)benzamide
CID 3248684

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid?
The IUPAC name of 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid (CID 23335912) is 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.
What is the InChIKey of 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid?
The InChIKey is HIQHABLRMMJYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O12S3/c20-17(11-5-4-9(19(21)22)8-15(11)34(29,30)31)18-12-6-7-13(32(23,24)25)10-2-1-3-14(16(10)12)33(26,27)28/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31).
What are the key properties of 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid?
4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid has a molecular weight of 532.49 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 23335912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).