CID 102114026

C9H17N2O6S2 — CID 102114026

IUPAC—
SMILESO=S(=O)(O)CCCN1[CH]N(CCCS(=O)(=O)O)C=C1
InChIInChI=1S/C9H17N2O6S2/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17/h5-6,9H,1-4,7-8H2,(H,12,13,14)(H,15,16,17)
InChIKeyOJOUBKVYFOCERQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.25
Rot. Bonds8

About CID 102114026

CID 102114026 (PubChem CID 102114026) has the molecular formula C9H17N2O6S2 and a molecular weight of 313.38 g/mol.

Molecular Properties

Compound NameCID 102114026
PubChem CID102114026
Molecular FormulaC9H17N2O6S2
Molecular Weight313.38 g/mol
Exact Mass313.05
IUPAC Name—
SMILESO=S(=O)(O)CCCN1[CH]N(CCCS(=O)(=O)O)C=C1
InChIInChI=1S/C9H17N2O6S2/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17/h5-6,9H,1-4,7-8H2,(H,12,13,14)(H,15,16,17)
InChIKeyOJOUBKVYFOCERQ-UHFFFAOYSA-N
XLogP-0.25
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 102114026?
The IUPAC name of CID 102114026 (CID 102114026) is not available.
What is the SMILES notation for CID 102114026?
The canonical SMILES for CID 102114026 is O=S(=O)(O)CCCN1[CH]N(CCCS(=O)(=O)O)C=C1.
What is the InChIKey of CID 102114026?
The InChIKey is OJOUBKVYFOCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O6S2/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17/h5-6,9H,1-4,7-8H2,(H,12,13,14)(H,15,16,17).
What are the key properties of CID 102114026?
CID 102114026 has a molecular weight of 313.38 g/mol, XLogP of -0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102114026 is sourced from PubChem (CID 102114026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).