CID 159146829

C36H60NaO6S2 — CID 159146829

IUPAC—
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/2C18H30O3S.Na/c2*1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;/h2*11-13,15-16H,2-10,14,17H2,1H3;
InChIKeyKIUARLYHLRXEIJ-UHFFFAOYSA-N
MW675.99 g/mol
LogP10.24
Rot. Bonds26

About CID 159146829

CID 159146829 (PubChem CID 159146829) has the molecular formula C36H60NaO6S2 and a molecular weight of 675.99 g/mol.

Molecular Properties

Compound NameCID 159146829
PubChem CID159146829
Molecular FormulaC36H60NaO6S2
Molecular Weight675.99 g/mol
Exact Mass675.37
IUPAC Name—
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/2C18H30O3S.Na/c2*1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;/h2*11-13,15-16H,2-10,14,17H2,1H3;
InChIKeyKIUARLYHLRXEIJ-UHFFFAOYSA-N
XLogP10.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.99
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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CID 173065737
azane;dodecyl benzenesulfonate
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CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768

Frequently Asked Questions

What is the IUPAC name of CID 159146829?
The IUPAC name of CID 159146829 (CID 159146829) is not available.
What is the SMILES notation for CID 159146829?
The canonical SMILES for CID 159146829 is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].
What is the InChIKey of CID 159146829?
The InChIKey is KIUARLYHLRXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O3S.Na/c2*1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;/h2*11-13,15-16H,2-10,14,17H2,1H3;.
What are the key properties of CID 159146829?
CID 159146829 has a molecular weight of 675.99 g/mol, XLogP of 10.24, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159146829 is sourced from PubChem (CID 159146829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).