benzene;chlorosulfamic acid

C6H8ClNO3S — CID 87483362

IUPACbenzene;chlorosulfamic acid
SMILESO=S(=O)(O)NCl.c1ccccc1
InChIInChI=1S/C6H6.ClH2NO3S/c1-2-4-6-5-3-1;1-2-6(3,4)5/h1-6H;2H,(H,3,4,5)
InChIKeyCJPWMVSGEZYOGP-UHFFFAOYSA-N
MW209.65 g/mol
LogP1.22
Rot. Bonds1

About benzene;chlorosulfamic acid

benzene;chlorosulfamic acid (PubChem CID 87483362) has the molecular formula C6H8ClNO3S and a molecular weight of 209.65 g/mol. Its IUPAC name is benzene;chlorosulfamic acid.

Molecular Properties

Compound Namebenzene;chlorosulfamic acid
PubChem CID87483362
Molecular FormulaC6H8ClNO3S
Molecular Weight209.65 g/mol
Exact Mass208.99
IUPAC Namebenzene;chlorosulfamic acid
SMILESO=S(=O)(O)NCl.c1ccccc1
InChIInChI=1S/C6H6.ClH2NO3S/c1-2-4-6-5-3-1;1-2-6(3,4)5/h1-6H;2H,(H,3,4,5)
InChIKeyCJPWMVSGEZYOGP-UHFFFAOYSA-N
XLogP1.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.65
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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;chlorosulfamic acid?
The IUPAC name of benzene;chlorosulfamic acid (CID 87483362) is benzene;chlorosulfamic acid.
What is the SMILES notation for benzene;chlorosulfamic acid?
The canonical SMILES for benzene;chlorosulfamic acid is O=S(=O)(O)NCl.c1ccccc1.
What is the InChIKey of benzene;chlorosulfamic acid?
The InChIKey is CJPWMVSGEZYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.ClH2NO3S/c1-2-4-6-5-3-1;1-2-6(3,4)5/h1-6H;2H,(H,3,4,5).
What are the key properties of benzene;chlorosulfamic acid?
benzene;chlorosulfamic acid has a molecular weight of 209.65 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;chlorosulfamic acid is sourced from PubChem (CID 87483362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).