CID 172740203

C40H78NaO9S — CID 172740203

IUPAC—
SMILESCCCCCCCCCCCCCCCCOCCOC(=O)CC(C(=O)OCCOCCCCCCCCCCCCCCCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C40H78O9S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46-33-35-48-39(41)37-38(50(43,44)45)40(42)49-36-34-47-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,43,44,45);
InChIKeyIZNFSFDDOKJWRH-UHFFFAOYSA-N
MW758.11 g/mol
LogP10.33
Rot. Bonds40

About CID 172740203

CID 172740203 (PubChem CID 172740203) has the molecular formula C40H78NaO9S and a molecular weight of 758.11 g/mol.

Molecular Properties

Compound NameCID 172740203
PubChem CID172740203
Molecular FormulaC40H78NaO9S
Molecular Weight758.11 g/mol
Exact Mass757.53
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOCCOC(=O)CC(C(=O)OCCOCCCCCCCCCCCCCCCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C40H78O9S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46-33-35-48-39(41)37-38(50(43,44)45)40(42)49-36-34-47-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,43,44,45);
InChIKeyIZNFSFDDOKJWRH-UHFFFAOYSA-N
XLogP10.33
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.11
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 160545561
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
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
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
CID 159486892
CID 159486892

Frequently Asked Questions

What is the IUPAC name of CID 172740203?
The IUPAC name of CID 172740203 (CID 172740203) is not available.
What is the SMILES notation for CID 172740203?
The canonical SMILES for CID 172740203 is CCCCCCCCCCCCCCCCOCCOC(=O)CC(C(=O)OCCOCCCCCCCCCCCCCCCC)S(=O)(=O)O.[Na].
What is the InChIKey of CID 172740203?
The InChIKey is IZNFSFDDOKJWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O9S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46-33-35-48-39(41)37-38(50(43,44)45)40(42)49-36-34-47-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,43,44,45);.
What are the key properties of CID 172740203?
CID 172740203 has a molecular weight of 758.11 g/mol, XLogP of 10.33, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172740203 is sourced from PubChem (CID 172740203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).