CID 18729046

C6H7BN2O6S2 — CID 18729046

IUPAC—
SMILES[B]Nc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O
InChIInChI=1S/C6H7BN2O6S2/c7-9-4-2-5(16(10,11)12)3(8)1-6(4)17(13,14)15/h1-2,9H,8H2,(H,10,11,12)(H,13,14,15)
InChIKeyKEBDZSMARIDBDS-UHFFFAOYSA-N
MW278.08 g/mol
LogP-0.74
Rot. Bonds3

About CID 18729046

CID 18729046 (PubChem CID 18729046) has the molecular formula C6H7BN2O6S2 and a molecular weight of 278.08 g/mol.

Molecular Properties

Compound NameCID 18729046
PubChem CID18729046
Molecular FormulaC6H7BN2O6S2
Molecular Weight278.08 g/mol
Exact Mass277.98
IUPAC Name—
SMILES[B]Nc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O
InChIInChI=1S/C6H7BN2O6S2/c7-9-4-2-5(16(10,11)12)3(8)1-6(4)17(13,14)15/h1-2,9H,8H2,(H,10,11,12)(H,13,14,15)
InChIKeyKEBDZSMARIDBDS-UHFFFAOYSA-N
XLogP-0.74
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-amino-4-formamido-5-methylbenzenesulfonic acid
CID 154149663
4,5-diamino-2-anilinobenzenesulfonic acid
CID 151889508
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
3,7-diaminodibenzothiophene-2,8-disulfonic acid
CID 18692747
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 12710316
sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate
CID 45047073
2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
CID 21425904

Frequently Asked Questions

What is the IUPAC name of CID 18729046?
The IUPAC name of CID 18729046 (CID 18729046) is not available.
What is the SMILES notation for CID 18729046?
The canonical SMILES for CID 18729046 is [B]Nc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O.
What is the InChIKey of CID 18729046?
The InChIKey is KEBDZSMARIDBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2O6S2/c7-9-4-2-5(16(10,11)12)3(8)1-6(4)17(13,14)15/h1-2,9H,8H2,(H,10,11,12)(H,13,14,15).
What are the key properties of CID 18729046?
CID 18729046 has a molecular weight of 278.08 g/mol, XLogP of -0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18729046 is sourced from PubChem (CID 18729046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).