sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate

C14H18ClNaO5S — CID 23668136

IUPACsodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate
SMILESCCCCC(Cl)(CC)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H19ClO5S.Na/c1-3-5-10-14(15,4-2)13(16)20-11-6-8-12(9-7-11)21(17,18)19;/h6-9H,3-5,10H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyRAUCUINPPROCER-UHFFFAOYSA-M
MW356.80 g/mol
LogP0.08
Rot. Bonds7

About sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate

sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate (PubChem CID 23668136) has the molecular formula C14H18ClNaO5S and a molecular weight of 356.80 g/mol. Its IUPAC name is sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate
PubChem CID23668136
Molecular FormulaC14H18ClNaO5S
Molecular Weight356.80 g/mol
Exact Mass356.05
IUPAC Namesodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate
SMILESCCCCC(Cl)(CC)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H19ClO5S.Na/c1-3-5-10-14(15,4-2)13(16)20-11-6-8-12(9-7-11)21(17,18)19;/h6-9H,3-5,10H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyRAUCUINPPROCER-UHFFFAOYSA-M
XLogP0.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
CID 110193235
sodium 4-undecoxybenzenesulfonate
CID 139816425
disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate
CID 157255352
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
CID 21129186
4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate
CID 164731960
sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate
CID 58819383
sodium;benzenesulfonate;dodecane
CID 23720024

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate?
The IUPAC name of sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate (CID 23668136) is sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate.
What is the SMILES notation for sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate?
The canonical SMILES for sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate is CCCCC(Cl)(CC)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate?
The InChIKey is RAUCUINPPROCER-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19ClO5S.Na/c1-3-5-10-14(15,4-2)13(16)20-11-6-8-12(9-7-11)21(17,18)19;/h6-9H,3-5,10H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate?
sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate has a molecular weight of 356.80 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate is sourced from PubChem (CID 23668136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).