CID 172837801

C36H60LiO6S2 — CID 172837801

IUPAC—
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Li]
InChIInChI=1S/2C18H30O3S.Li/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h11-13,15-16H,2-10,14,17H2,1H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);
InChIKeyWJTXSMISNXQMAN-UHFFFAOYSA-N
MW659.95 g/mol
LogP10.33
Rot. Bonds25

About CID 172837801

CID 172837801 (PubChem CID 172837801) has the molecular formula C36H60LiO6S2 and a molecular weight of 659.95 g/mol.

Molecular Properties

Compound NameCID 172837801
PubChem CID172837801
Molecular FormulaC36H60LiO6S2
Molecular Weight659.95 g/mol
Exact Mass659.40
IUPAC Name—
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Li]
InChIInChI=1S/2C18H30O3S.Li/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h11-13,15-16H,2-10,14,17H2,1H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);
InChIKeyWJTXSMISNXQMAN-UHFFFAOYSA-N
XLogP10.33
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.95
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172837801?
The IUPAC name of CID 172837801 (CID 172837801) is not available.
What is the SMILES notation for CID 172837801?
The canonical SMILES for CID 172837801 is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[Li].
What is the InChIKey of CID 172837801?
The InChIKey is WJTXSMISNXQMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O3S.Li/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h11-13,15-16H,2-10,14,17H2,1H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);.
What are the key properties of CID 172837801?
CID 172837801 has a molecular weight of 659.95 g/mol, XLogP of 10.33, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172837801 is sourced from PubChem (CID 172837801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).