sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate

C16H21NaO7S — CID 110193239

IUPACsodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
SMILESCOC(=O)CCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H22O7S.Na/c1-22-15(17)7-5-3-2-4-6-8-16(18)23-13-9-11-14(12-10-13)24(19,20)21;/h9-12H,2-8H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyYMCVIHICXRJVKV-UHFFFAOYSA-M
MW380.39 g/mol
LogP-0.60
Rot. Bonds10

About sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate

sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate (PubChem CID 110193239) has the molecular formula C16H21NaO7S and a molecular weight of 380.39 g/mol. Its IUPAC name is sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
PubChem CID110193239
Molecular FormulaC16H21NaO7S
Molecular Weight380.39 g/mol
Exact Mass380.09
IUPAC Namesodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
SMILESCOC(=O)CCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H22O7S.Na/c1-22-15(17)7-5-3-2-4-6-8-16(18)23-13-9-11-14(12-10-13)24(19,20)21;/h9-12H,2-8H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyYMCVIHICXRJVKV-UHFFFAOYSA-M
XLogP-0.60
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
CID 21129186
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
bis(4-methoxyphenyl) octanedioate
CID 89115465
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
CID 110193235
4-hexanoyloxybenzenesulfonic acid
CID 12010409
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388

Frequently Asked Questions

What is the IUPAC name of sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate?
The IUPAC name of sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate (CID 110193239) is sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate.
What is the SMILES notation for sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate?
The canonical SMILES for sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate is COC(=O)CCCCCCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate?
The InChIKey is YMCVIHICXRJVKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22O7S.Na/c1-22-15(17)7-5-3-2-4-6-8-16(18)23-13-9-11-14(12-10-13)24(19,20)21;/h9-12H,2-8H2,1H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate?
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate has a molecular weight of 380.39 g/mol, XLogP of -0.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate is sourced from PubChem (CID 110193239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).