benzene;hydroxysulfamic acid

C6H9NO4S — CID 22385468

IUPACbenzene;hydroxysulfamic acid
SMILESO=S(=O)(O)NO.c1ccccc1
InChIInChI=1S/C6H6.H3NO4S/c1-2-4-6-5-3-1;2-1-6(3,4)5/h1-6H;1-2H,(H,3,4,5)
InChIKeyDDEMUDFCDIKGGE-UHFFFAOYSA-N
MW191.21 g/mol
LogP0.45
Rot. Bonds1

About benzene;hydroxysulfamic acid

benzene;hydroxysulfamic acid (PubChem CID 22385468) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is benzene;hydroxysulfamic acid.

Molecular Properties

Compound Namebenzene;hydroxysulfamic acid
PubChem CID22385468
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Namebenzene;hydroxysulfamic acid
SMILESO=S(=O)(O)NO.c1ccccc1
InChIInChI=1S/C6H6.H3NO4S/c1-2-4-6-5-3-1;2-1-6(3,4)5/h1-6H;1-2H,(H,3,4,5)
InChIKeyDDEMUDFCDIKGGE-UHFFFAOYSA-N
XLogP0.45
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;hydroxysulfamic acid?
The IUPAC name of benzene;hydroxysulfamic acid (CID 22385468) is benzene;hydroxysulfamic acid.
What is the SMILES notation for benzene;hydroxysulfamic acid?
The canonical SMILES for benzene;hydroxysulfamic acid is O=S(=O)(O)NO.c1ccccc1.
What is the InChIKey of benzene;hydroxysulfamic acid?
The InChIKey is DDEMUDFCDIKGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.H3NO4S/c1-2-4-6-5-3-1;2-1-6(3,4)5/h1-6H;1-2H,(H,3,4,5).
What are the key properties of benzene;hydroxysulfamic acid?
benzene;hydroxysulfamic acid has a molecular weight of 191.21 g/mol, XLogP of 0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hydroxysulfamic acid is sourced from PubChem (CID 22385468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).