CID 158742503

C20H38NaO7S — CID 158742503

IUPAC—
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)S(=O)(=O)O.[Na]
InChIInChI=1S/C20H38O7S.Na/c1-16(2)11-7-5-9-13-26-19(21)15-18(28(23,24)25)20(22)27-14-10-6-8-12-17(3)4;/h16-18H,5-15H2,1-4H3,(H,23,24,25);
InChIKeyIMLXCKIOFHIZJR-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.77
Rot. Bonds16

About CID 158742503

CID 158742503 (PubChem CID 158742503) has the molecular formula C20H38NaO7S and a molecular weight of 445.57 g/mol.

Molecular Properties

Compound NameCID 158742503
PubChem CID158742503
Molecular FormulaC20H38NaO7S
Molecular Weight445.57 g/mol
Exact Mass445.22
IUPAC Name—
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)S(=O)(=O)O.[Na]
InChIInChI=1S/C20H38O7S.Na/c1-16(2)11-7-5-9-13-26-19(21)15-18(28(23,24)25)20(22)27-14-10-6-8-12-17(3)4;/h16-18H,5-15H2,1-4H3,(H,23,24,25);
InChIKeyIMLXCKIOFHIZJR-UHFFFAOYSA-N
XLogP3.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
CID 172702360
CID 172702360
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
CID 22463796
CID 87803052
CID 87803052
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
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bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate
CID 15748521

Frequently Asked Questions

What is the IUPAC name of CID 158742503?
The IUPAC name of CID 158742503 (CID 158742503) is not available.
What is the SMILES notation for CID 158742503?
The canonical SMILES for CID 158742503 is CC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)S(=O)(=O)O.[Na].
What is the InChIKey of CID 158742503?
The InChIKey is IMLXCKIOFHIZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.Na/c1-16(2)11-7-5-9-13-26-19(21)15-18(28(23,24)25)20(22)27-14-10-6-8-12-17(3)4;/h16-18H,5-15H2,1-4H3,(H,23,24,25);.
What are the key properties of CID 158742503?
CID 158742503 has a molecular weight of 445.57 g/mol, XLogP of 3.77, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158742503 is sourced from PubChem (CID 158742503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).