sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate

C30H49NaO6S — CID 139695323

IUPACsodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate
SMILESCCCCCCCCCCCC(=O)Oc1ccccc1C(=O)C(CCCCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H50O6S.Na/c1-3-5-7-9-11-13-15-17-19-25-29(31)36-27-23-21-20-22-26(27)30(32)28(37(33,34)35)24-18-16-14-12-10-8-6-4-2;/h20-23,28H,3-19,24-25H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyYKXGZYVJQWIVBW-UHFFFAOYSA-M
MW560.77 g/mol
LogP5.14
Rot. Bonds23

About sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate

sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate (PubChem CID 139695323) has the molecular formula C30H49NaO6S and a molecular weight of 560.77 g/mol. Its IUPAC name is sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate
PubChem CID139695323
Molecular FormulaC30H49NaO6S
Molecular Weight560.77 g/mol
Exact Mass560.31
IUPAC Namesodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate
SMILESCCCCCCCCCCCC(=O)Oc1ccccc1C(=O)C(CCCCCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H50O6S.Na/c1-3-5-7-9-11-13-15-17-19-25-29(31)36-27-23-21-20-22-26(27)30(32)28(37(33,34)35)24-18-16-14-12-10-8-6-4-2;/h20-23,28H,3-19,24-25H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKeyYKXGZYVJQWIVBW-UHFFFAOYSA-M
XLogP5.14
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.14
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-nonanoyloxyphenyl) undecanoate
CID 90023956
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate?
The IUPAC name of sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate (CID 139695323) is sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate.
What is the SMILES notation for sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate?
The canonical SMILES for sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate is CCCCCCCCCCCC(=O)Oc1ccccc1C(=O)C(CCCCCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate?
The InChIKey is YKXGZYVJQWIVBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H50O6S.Na/c1-3-5-7-9-11-13-15-17-19-25-29(31)36-27-23-21-20-22-26(27)30(32)28(37(33,34)35)24-18-16-14-12-10-8-6-4-2;/h20-23,28H,3-19,24-25H2,1-2H3,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate?
sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate has a molecular weight of 560.77 g/mol, XLogP of 5.14, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-dodecanoyloxyphenyl)-1-oxododecane-2-sulfonate is sourced from PubChem (CID 139695323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).