sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate

C22H33NaO6S — CID 158626182

IUPACsodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate
SMILESCCCCCCCCCCC(=O)Oc1c(C(=O)CCCC)cccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H34O6S.Na/c1-3-5-7-8-9-10-11-12-17-21(24)28-22-18(19(23)15-6-4-2)14-13-16-20(22)29(25,26)27;/h13-14,16H,3-12,15,17H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyHYPRYFMWLIBJPL-UHFFFAOYSA-M
MW448.56 g/mol
LogP2.40
Rot. Bonds15

About sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate

sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate (PubChem CID 158626182) has the molecular formula C22H33NaO6S and a molecular weight of 448.56 g/mol. Its IUPAC name is sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate.

Molecular Properties

Compound Namesodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate
PubChem CID158626182
Molecular FormulaC22H33NaO6S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Namesodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate
SMILESCCCCCCCCCCC(=O)Oc1c(C(=O)CCCC)cccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H34O6S.Na/c1-3-5-7-8-9-10-11-12-17-21(24)28-22-18(19(23)15-6-4-2)14-13-16-20(22)29(25,26)27;/h13-14,16H,3-12,15,17H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyHYPRYFMWLIBJPL-UHFFFAOYSA-M
XLogP2.40
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
1-naphthalen-1-yldodecan-1-one
CID 3424169
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
2-hydroxy-3-nonanoylbenzenesulfonic acid
CID 54105726
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate
CID 139695323
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
2-iodosyl-3-octadecanoylbenzenesulfonic acid
CID 23357270
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069

Frequently Asked Questions

What is the IUPAC name of sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate?
The IUPAC name of sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate (CID 158626182) is sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate.
What is the SMILES notation for sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate?
The canonical SMILES for sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate is CCCCCCCCCCC(=O)Oc1c(C(=O)CCCC)cccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate?
The InChIKey is HYPRYFMWLIBJPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34O6S.Na/c1-3-5-7-8-9-10-11-12-17-21(24)28-22-18(19(23)15-6-4-2)14-13-16-20(22)29(25,26)27;/h13-14,16H,3-12,15,17H2,1-2H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate?
sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate has a molecular weight of 448.56 g/mol, XLogP of 2.40, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-pentanoyl-2-undecanoyloxybenzenesulfonate is sourced from PubChem (CID 158626182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).