CID 90719731

C17H29BO3S2 — CID 90719731

IUPAC—
SMILES[B]CCC1CCCC(S(=O)(=O)C(CC)S(=O)C2=CCCCC2)C1
InChIInChI=1S/C17H29BO3S2/c1-2-17(22(19)15-8-4-3-5-9-15)23(20,21)16-10-6-7-14(13-16)11-12-18/h8,14,16-17H,2-7,9-13H2,1H3
InChIKeyXVSWHXQKTLFGNX-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.88
Rot. Bonds7

About CID 90719731

CID 90719731 (PubChem CID 90719731) has the molecular formula C17H29BO3S2 and a molecular weight of 356.36 g/mol.

Molecular Properties

Compound NameCID 90719731
PubChem CID90719731
Molecular FormulaC17H29BO3S2
Molecular Weight356.36 g/mol
Exact Mass356.17
IUPAC Name—
SMILES[B]CCC1CCCC(S(=O)(=O)C(CC)S(=O)C2=CCCCC2)C1
InChIInChI=1S/C17H29BO3S2/c1-2-17(22(19)15-8-4-3-5-9-15)23(20,21)16-10-6-7-14(13-16)11-12-18/h8,14,16-17H,2-7,9-13H2,1H3
InChIKeyXVSWHXQKTLFGNX-UHFFFAOYSA-N
XLogP3.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90719731?
The IUPAC name of CID 90719731 (CID 90719731) is not available.
What is the SMILES notation for CID 90719731?
The canonical SMILES for CID 90719731 is [B]CCC1CCCC(S(=O)(=O)C(CC)S(=O)C2=CCCCC2)C1.
What is the InChIKey of CID 90719731?
The InChIKey is XVSWHXQKTLFGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO3S2/c1-2-17(22(19)15-8-4-3-5-9-15)23(20,21)16-10-6-7-14(13-16)11-12-18/h8,14,16-17H,2-7,9-13H2,1H3.
What are the key properties of CID 90719731?
CID 90719731 has a molecular weight of 356.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90719731 is sourced from PubChem (CID 90719731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).