sodium 4-dodecanoyloxybenzenesulfinate

C18H27NaO4S — CID 20820729

IUPACsodium 4-dodecanoyloxybenzenesulfinate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-18(19)22-16-12-14-17(15-13-16)23(20)21;/h12-15H,2-11H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyCZSKBDLGTULERI-UHFFFAOYSA-M
MW362.47 g/mol
LogP1.75
Rot. Bonds12

About sodium 4-dodecanoyloxybenzenesulfinate

sodium 4-dodecanoyloxybenzenesulfinate (PubChem CID 20820729) has the molecular formula C18H27NaO4S and a molecular weight of 362.47 g/mol. Its IUPAC name is sodium 4-dodecanoyloxybenzenesulfinate.

Molecular Properties

Compound Namesodium 4-dodecanoyloxybenzenesulfinate
PubChem CID20820729
Molecular FormulaC18H27NaO4S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Namesodium 4-dodecanoyloxybenzenesulfinate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-18(19)22-16-12-14-17(15-13-16)23(20)21;/h12-15H,2-11H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyCZSKBDLGTULERI-UHFFFAOYSA-M
XLogP1.75
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034

Frequently Asked Questions

What is the IUPAC name of sodium 4-dodecanoyloxybenzenesulfinate?
The IUPAC name of sodium 4-dodecanoyloxybenzenesulfinate (CID 20820729) is sodium 4-dodecanoyloxybenzenesulfinate.
What is the SMILES notation for sodium 4-dodecanoyloxybenzenesulfinate?
The canonical SMILES for sodium 4-dodecanoyloxybenzenesulfinate is CCCCCCCCCCCC(=O)Oc1ccc(S(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-dodecanoyloxybenzenesulfinate?
The InChIKey is CZSKBDLGTULERI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-18(19)22-16-12-14-17(15-13-16)23(20)21;/h12-15H,2-11H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 4-dodecanoyloxybenzenesulfinate?
sodium 4-dodecanoyloxybenzenesulfinate has a molecular weight of 362.47 g/mol, XLogP of 1.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-dodecanoyloxybenzenesulfinate is sourced from PubChem (CID 20820729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).