CID 102027878

C6H3BrNO4S — CID 102027878

IUPAC—
SMILESO=Nc1[c]cc(S(=O)(=O)O)cc1Br
InChIInChI=1S/C6H3BrNO4S/c7-5-3-4(13(10,11)12)1-2-6(5)8-9/h1,3H,(H,10,11,12)
InChIKeyNGACCWFQMWOBDQ-UHFFFAOYSA-N
MW265.06 g/mol
LogP1.89
Rot. Bonds2

About CID 102027878

CID 102027878 (PubChem CID 102027878) has the molecular formula C6H3BrNO4S and a molecular weight of 265.06 g/mol.

Molecular Properties

Compound NameCID 102027878
PubChem CID102027878
Molecular FormulaC6H3BrNO4S
Molecular Weight265.06 g/mol
Exact Mass263.90
IUPAC Name—
SMILESO=Nc1[c]cc(S(=O)(=O)O)cc1Br
InChIInChI=1S/C6H3BrNO4S/c7-5-3-4(13(10,11)12)1-2-6(5)8-9/h1,3H,(H,10,11,12)
InChIKeyNGACCWFQMWOBDQ-UHFFFAOYSA-N
XLogP1.89
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.06
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102027878?
The IUPAC name of CID 102027878 (CID 102027878) is not available.
What is the SMILES notation for CID 102027878?
The canonical SMILES for CID 102027878 is O=Nc1[c]cc(S(=O)(=O)O)cc1Br.
What is the InChIKey of CID 102027878?
The InChIKey is NGACCWFQMWOBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrNO4S/c7-5-3-4(13(10,11)12)1-2-6(5)8-9/h1,3H,(H,10,11,12).
What are the key properties of CID 102027878?
CID 102027878 has a molecular weight of 265.06 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102027878 is sourced from PubChem (CID 102027878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).