CID 68761393

C6H13CaNO3S — CID 68761393

IUPAC—
SMILESO=S(=O)(O)NC1CCCCC1.[Ca]
InChIInChI=1S/C6H13NO3S.Ca/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);
InChIKeyNNIBNVDPXQQNTD-UHFFFAOYSA-N
MW219.32 g/mol
LogP0.33
Rot. Bonds2

About CID 68761393

CID 68761393 (PubChem CID 68761393) has the molecular formula C6H13CaNO3S and a molecular weight of 219.32 g/mol.

Molecular Properties

Compound NameCID 68761393
PubChem CID68761393
Molecular FormulaC6H13CaNO3S
Molecular Weight219.32 g/mol
Exact Mass219.02
IUPAC Name—
SMILESO=S(=O)(O)NC1CCCCC1.[Ca]
InChIInChI=1S/C6H13NO3S.Ca/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);
InChIKeyNNIBNVDPXQQNTD-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67466393
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N-cyclohexylsulfamoyl iodide
CID 155625677
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cyclohexylsulfamic acid;octadecanoic acid
CID 158910337
N-cycloheptylmethanesulfonamide
CID 3113423
thian-3-ylsulfamic acid
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Frequently Asked Questions

What is the IUPAC name of CID 68761393?
The IUPAC name of CID 68761393 (CID 68761393) is not available.
What is the SMILES notation for CID 68761393?
The canonical SMILES for CID 68761393 is O=S(=O)(O)NC1CCCCC1.[Ca].
What is the InChIKey of CID 68761393?
The InChIKey is NNIBNVDPXQQNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S.Ca/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);.
What are the key properties of CID 68761393?
CID 68761393 has a molecular weight of 219.32 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68761393 is sourced from PubChem (CID 68761393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).