CID 173442073

C17H12N2Na3O12S3 — CID 173442073

IUPAC—
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[Na].[Na].[Na]
InChIInChI=1S/C17H12N2O12S3.3Na/c20-17(12-3-1-9(19(21)22)7-16(12)34(29,30)31)18-14-5-6-15(33(26,27)28)11-4-2-10(8-13(11)14)32(23,24)25;;;/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;
InChIKeyMWTSBMOPPJHEAV-UHFFFAOYSA-N
MW601.46 g/mol
LogP0.60
Rot. Bonds6

About CID 173442073

CID 173442073 (PubChem CID 173442073) has the molecular formula C17H12N2Na3O12S3 and a molecular weight of 601.46 g/mol.

Molecular Properties

Compound NameCID 173442073
PubChem CID173442073
Molecular FormulaC17H12N2Na3O12S3
Molecular Weight601.46 g/mol
Exact Mass600.92
IUPAC Name—
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[Na].[Na].[Na]
InChIInChI=1S/C17H12N2O12S3.3Na/c20-17(12-3-1-9(19(21)22)7-16(12)34(29,30)31)18-14-5-6-15(33(26,27)28)11-4-2-10(8-13(11)14)32(23,24)25;;;/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;
InChIKeyMWTSBMOPPJHEAV-UHFFFAOYSA-N
XLogP0.60
TPSA235.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.46
LogP ≤ 50.60
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

trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
CID 158129218
4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid
CID 23335888
4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
CID 23335912
8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399
7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
5-hydroxy-8-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57129768
8-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348368
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
8-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57243099
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451

Frequently Asked Questions

What is the IUPAC name of CID 173442073?
The IUPAC name of CID 173442073 (CID 173442073) is not available.
What is the SMILES notation for CID 173442073?
The canonical SMILES for CID 173442073 is O=C(Nc1ccc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[Na].[Na].[Na].
What is the InChIKey of CID 173442073?
The InChIKey is MWTSBMOPPJHEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O12S3.3Na/c20-17(12-3-1-9(19(21)22)7-16(12)34(29,30)31)18-14-5-6-15(33(26,27)28)11-4-2-10(8-13(11)14)32(23,24)25;;;/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;.
What are the key properties of CID 173442073?
CID 173442073 has a molecular weight of 601.46 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173442073 is sourced from PubChem (CID 173442073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).