CID 161209831

C81H138Na4O12S4 — CID 161209831

IUPAC—
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C22H38O3S.C21H36O3S.C20H34O3S.C18H30O3S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(22,23)21-18-15-14-16-19-21;1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;/h15-17,19-20H,2-14,18,21H2,1H3;14-16,18-19H,2-13,17,20H2,1H3;13-15,17-18H,2-12,16,19H2,1H3;11-13,15-16H,2-10,14,17H2,1H3;;;;
InChIKeyUWBYLDPTPPQACW-UHFFFAOYSA-N
MW1524.21 g/mol
LogP23.24
Rot. Bonds61

About CID 161209831

CID 161209831 (PubChem CID 161209831) has the molecular formula C81H138Na4O12S4 and a molecular weight of 1524.21 g/mol.

Molecular Properties

Compound NameCID 161209831
PubChem CID161209831
Molecular FormulaC81H138Na4O12S4
Molecular Weight1524.21 g/mol
Exact Mass1522.87
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C22H38O3S.C21H36O3S.C20H34O3S.C18H30O3S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(22,23)21-18-15-14-16-19-21;1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;/h15-17,19-20H,2-14,18,21H2,1H3;14-16,18-19H,2-13,17,20H2,1H3;13-15,17-18H,2-12,16,19H2,1H3;11-13,15-16H,2-10,14,17H2,1H3;;;;
InChIKeyUWBYLDPTPPQACW-UHFFFAOYSA-N
XLogP23.24
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds61
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.21
LogP ≤ 523.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161209831?
The IUPAC name of CID 161209831 (CID 161209831) is not available.
What is the SMILES notation for CID 161209831?
The canonical SMILES for CID 161209831 is CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 161209831?
The InChIKey is UWBYLDPTPPQACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S.C21H36O3S.C20H34O3S.C18H30O3S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(22,23)21-18-15-14-16-19-21;1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;/h15-17,19-20H,2-14,18,21H2,1H3;14-16,18-19H,2-13,17,20H2,1H3;13-15,17-18H,2-12,16,19H2,1H3;11-13,15-16H,2-10,14,17H2,1H3;;;;.
What are the key properties of CID 161209831?
CID 161209831 has a molecular weight of 1524.21 g/mol, XLogP of 23.24, 61 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161209831 is sourced from PubChem (CID 161209831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).