sodium 3-octoxycarbonyl-3-sulfoundecanoate

C20H37NaO7S — CID 87077390

IUPACsodium 3-octoxycarbonyl-3-sulfoundecanoate
SMILESCCCCCCCCOC(=O)C(CCCCCCCC)(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(17-18(21)22,28(24,25)26)19(23)27-16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyBWSFAOPEBRYRBC-UHFFFAOYSA-M
MW444.57 g/mol
LogP0.41
Rot. Bonds18

About sodium 3-octoxycarbonyl-3-sulfoundecanoate

sodium 3-octoxycarbonyl-3-sulfoundecanoate (PubChem CID 87077390) has the molecular formula C20H37NaO7S and a molecular weight of 444.57 g/mol. Its IUPAC name is sodium 3-octoxycarbonyl-3-sulfoundecanoate.

Molecular Properties

Compound Namesodium 3-octoxycarbonyl-3-sulfoundecanoate
PubChem CID87077390
Molecular FormulaC20H37NaO7S
Molecular Weight444.57 g/mol
Exact Mass444.22
IUPAC Namesodium 3-octoxycarbonyl-3-sulfoundecanoate
SMILESCCCCCCCCOC(=O)C(CCCCCCCC)(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(17-18(21)22,28(24,25)26)19(23)27-16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyBWSFAOPEBRYRBC-UHFFFAOYSA-M
XLogP0.41
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 50.41
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

sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
2-octyl-2-sulfobutanedioate
CID 19931599
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate
CID 87991465
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
sodium 3-octyl-3-sulfooxycarbonylundecanoate
CID 87157705
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
CID 87600511
CID 87600511
disodium;2-dodecyl-2-(1-hydroxypropoxysulfonyl)butanedioate
CID 89051581
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589

Frequently Asked Questions

What is the IUPAC name of sodium 3-octoxycarbonyl-3-sulfoundecanoate?
The IUPAC name of sodium 3-octoxycarbonyl-3-sulfoundecanoate (CID 87077390) is sodium 3-octoxycarbonyl-3-sulfoundecanoate.
What is the SMILES notation for sodium 3-octoxycarbonyl-3-sulfoundecanoate?
The canonical SMILES for sodium 3-octoxycarbonyl-3-sulfoundecanoate is CCCCCCCCOC(=O)C(CCCCCCCC)(CC(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-octoxycarbonyl-3-sulfoundecanoate?
The InChIKey is BWSFAOPEBRYRBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(17-18(21)22,28(24,25)26)19(23)27-16-14-12-10-8-6-4-2;/h3-17H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 3-octoxycarbonyl-3-sulfoundecanoate?
sodium 3-octoxycarbonyl-3-sulfoundecanoate has a molecular weight of 444.57 g/mol, XLogP of 0.41, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-octoxycarbonyl-3-sulfoundecanoate is sourced from PubChem (CID 87077390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).