CID 172729271

C24H38NaO8S — CID 172729271

IUPAC—
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)OCCOc1ccccc1)S(=O)(=O)O.[Na]
InChIInChI=1S/C24H38O8S.Na/c1-2-3-4-5-6-7-8-9-10-14-17-32-24(26)22(33(27,28)29)20-23(25)31-19-18-30-21-15-12-11-13-16-21;/h11-13,15-16,22H,2-10,14,17-20H2,1H3,(H,27,28,29);
InChIKeyHOMXOYOHWIANQG-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.34
Rot. Bonds19

About CID 172729271

CID 172729271 (PubChem CID 172729271) has the molecular formula C24H38NaO8S and a molecular weight of 509.62 g/mol.

Molecular Properties

Compound NameCID 172729271
PubChem CID172729271
Molecular FormulaC24H38NaO8S
Molecular Weight509.62 g/mol
Exact Mass509.22
IUPAC Name—
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)OCCOc1ccccc1)S(=O)(=O)O.[Na]
InChIInChI=1S/C24H38O8S.Na/c1-2-3-4-5-6-7-8-9-10-14-17-32-24(26)22(33(27,28)29)20-23(25)31-19-18-30-21-15-12-11-13-16-21;/h11-13,15-16,22H,2-10,14,17-20H2,1H3,(H,27,28,29);
InChIKeyHOMXOYOHWIANQG-UHFFFAOYSA-N
XLogP4.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
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sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
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4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
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4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
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Frequently Asked Questions

What is the IUPAC name of CID 172729271?
The IUPAC name of CID 172729271 (CID 172729271) is not available.
What is the SMILES notation for CID 172729271?
The canonical SMILES for CID 172729271 is CCCCCCCCCCCCOC(=O)C(CC(=O)OCCOc1ccccc1)S(=O)(=O)O.[Na].
What is the InChIKey of CID 172729271?
The InChIKey is HOMXOYOHWIANQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8S.Na/c1-2-3-4-5-6-7-8-9-10-14-17-32-24(26)22(33(27,28)29)20-23(25)31-19-18-30-21-15-12-11-13-16-21;/h11-13,15-16,22H,2-10,14,17-20H2,1H3,(H,27,28,29);.
What are the key properties of CID 172729271?
CID 172729271 has a molecular weight of 509.62 g/mol, XLogP of 4.34, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172729271 is sourced from PubChem (CID 172729271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).