sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate

C19H34INaO7S — CID 87991465

IUPACsodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate
SMILESCCCCCCCCCCC(C(=O)OCCCCC)(C(I)C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C19H35IO7S.Na/c1-3-5-7-8-9-10-11-12-14-19(28(24,25)26,16(20)17(21)22)18(23)27-15-13-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyJMMOMWMUHKIMHD-UHFFFAOYSA-M
MW556.44 g/mol
LogP0.43
Rot. Bonds17

About sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate

sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate (PubChem CID 87991465) has the molecular formula C19H34INaO7S and a molecular weight of 556.44 g/mol. Its IUPAC name is sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate.

Molecular Properties

Compound Namesodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate
PubChem CID87991465
Molecular FormulaC19H34INaO7S
Molecular Weight556.44 g/mol
Exact Mass556.10
IUPAC Namesodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate
SMILESCCCCCCCCCCC(C(=O)OCCCCC)(C(I)C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C19H35IO7S.Na/c1-3-5-7-8-9-10-11-12-14-19(28(24,25)26,16(20)17(21)22)18(23)27-15-13-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1
InChIKeyJMMOMWMUHKIMHD-UHFFFAOYSA-M
XLogP0.43
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885

Frequently Asked Questions

What is the IUPAC name of sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate?
The IUPAC name of sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate (CID 87991465) is sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate.
What is the SMILES notation for sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate?
The canonical SMILES for sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate is CCCCCCCCCCC(C(=O)OCCCCC)(C(I)C(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate?
The InChIKey is JMMOMWMUHKIMHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H35IO7S.Na/c1-3-5-7-8-9-10-11-12-14-19(28(24,25)26,16(20)17(21)22)18(23)27-15-13-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate?
sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate has a molecular weight of 556.44 g/mol, XLogP of 0.43, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate is sourced from PubChem (CID 87991465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).