CID 172717978

C18H34NaO8S — CID 172717978

IUPAC—
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)OOCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C18H34O8S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-24-18(20)16(27(21,22)23)15-17(19)26-25-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);
InChIKeyGCUJBSTZIYLKPR-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.21
Rot. Bonds17

About CID 172717978

CID 172717978 (PubChem CID 172717978) has the molecular formula C18H34NaO8S and a molecular weight of 433.52 g/mol.

Molecular Properties

Compound NameCID 172717978
PubChem CID172717978
Molecular FormulaC18H34NaO8S
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name—
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)OOCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C18H34O8S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-24-18(20)16(27(21,22)23)15-17(19)26-25-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);
InChIKeyGCUJBSTZIYLKPR-UHFFFAOYSA-N
XLogP3.21
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
CID 158735342
CID 158735342
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
CID 172740203
CID 172740203
CID 159486892
CID 159486892
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
Sodium allyl dodecyl sulfosuccinate
CID 87080076

Frequently Asked Questions

What is the IUPAC name of CID 172717978?
The IUPAC name of CID 172717978 (CID 172717978) is not available.
What is the SMILES notation for CID 172717978?
The canonical SMILES for CID 172717978 is CCCCCCCCCCCCOC(=O)C(CC(=O)OOCC)S(=O)(=O)O.[Na].
What is the InChIKey of CID 172717978?
The InChIKey is GCUJBSTZIYLKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-24-18(20)16(27(21,22)23)15-17(19)26-25-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);.
What are the key properties of CID 172717978?
CID 172717978 has a molecular weight of 433.52 g/mol, XLogP of 3.21, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172717978 is sourced from PubChem (CID 172717978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).