CID 101165480

C8H16NO4S — CID 101165480

IUPAC—
SMILESCC1(C)CCC(C)(CS(=O)(=O)O)N1[O]
InChIInChI=1S/C8H16NO4S/c1-7(2)4-5-8(3,9(7)10)6-14(11,12)13/h4-6H2,1-3H3,(H,11,12,13)
InChIKeyPTOVRBROCPAQGD-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.85
Rot. Bonds2

About CID 101165480

CID 101165480 (PubChem CID 101165480) has the molecular formula C8H16NO4S and a molecular weight of 222.29 g/mol.

Molecular Properties

Compound NameCID 101165480
PubChem CID101165480
Molecular FormulaC8H16NO4S
Molecular Weight222.29 g/mol
Exact Mass222.08
IUPAC Name—
SMILESCC1(C)CCC(C)(CS(=O)(=O)O)N1[O]
InChIInChI=1S/C8H16NO4S/c1-7(2)4-5-8(3,9(7)10)6-14(11,12)13/h4-6H2,1-3H3,(H,11,12,13)
InChIKeyPTOVRBROCPAQGD-UHFFFAOYSA-N
XLogP0.85
TPSA77.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 101165480?
The IUPAC name of CID 101165480 (CID 101165480) is not available.
What is the SMILES notation for CID 101165480?
The canonical SMILES for CID 101165480 is CC1(C)CCC(C)(CS(=O)(=O)O)N1[O].
What is the InChIKey of CID 101165480?
The InChIKey is PTOVRBROCPAQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO4S/c1-7(2)4-5-8(3,9(7)10)6-14(11,12)13/h4-6H2,1-3H3,(H,11,12,13).
What are the key properties of CID 101165480?
CID 101165480 has a molecular weight of 222.29 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101165480 is sourced from PubChem (CID 101165480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).