CID 6327904

C13H31O3SSn — CID 6327904

IUPAC—
SMILESCCCC[Sn](CCCC)CCCC.CS(=O)(=O)O
InChIInChI=1S/3C4H9.CH4O3S.Sn/c3*1-3-4-2;1-5(2,3)4;/h3*1,3-4H2,2H3;1H3,(H,2,3,4);
InChIKeyPYMMXVXTIFMKCC-UHFFFAOYSA-N
MW386.17 g/mol
LogP4.39
Rot. Bonds9

About CID 6327904

CID 6327904 (PubChem CID 6327904) has the molecular formula C13H31O3SSn and a molecular weight of 386.17 g/mol.

Molecular Properties

Compound NameCID 6327904
PubChem CID6327904
Molecular FormulaC13H31O3SSn
Molecular Weight386.17 g/mol
Exact Mass387.10
IUPAC Name—
SMILESCCCC[Sn](CCCC)CCCC.CS(=O)(=O)O
InChIInChI=1S/3C4H9.CH4O3S.Sn/c3*1-3-4-2;1-5(2,3)4;/h3*1,3-4H2,2H3;1H3,(H,2,3,4);
InChIKeyPYMMXVXTIFMKCC-UHFFFAOYSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 54.39
H-Bond Donors ≤ 51
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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butane;ethane;methanesulfonic acid;octane
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ethanesulfonic acid;pentane
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CID 91872702
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CID 173307482
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Frequently Asked Questions

What is the IUPAC name of CID 6327904?
The IUPAC name of CID 6327904 (CID 6327904) is not available.
What is the SMILES notation for CID 6327904?
The canonical SMILES for CID 6327904 is CCCC[Sn](CCCC)CCCC.CS(=O)(=O)O.
What is the InChIKey of CID 6327904?
The InChIKey is PYMMXVXTIFMKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H9.CH4O3S.Sn/c3*1-3-4-2;1-5(2,3)4;/h3*1,3-4H2,2H3;1H3,(H,2,3,4);.
What are the key properties of CID 6327904?
CID 6327904 has a molecular weight of 386.17 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6327904 is sourced from PubChem (CID 6327904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).