sodium 2-(4-dodecylphenyl)sulfanylacetate

C20H31NaO2S — CID 139931915

IUPACsodium 2-(4-dodecylphenyl)sulfanylacetate
SMILESCCCCCCCCCCCCc1ccc(SCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H32O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)23-17-20(21)22;/h13-16H,2-12,17H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyUCOAPGGCGDSENY-UHFFFAOYSA-M
MW358.52 g/mol
LogP2.00
Rot. Bonds14

About sodium 2-(4-dodecylphenyl)sulfanylacetate

sodium 2-(4-dodecylphenyl)sulfanylacetate (PubChem CID 139931915) has the molecular formula C20H31NaO2S and a molecular weight of 358.52 g/mol. Its IUPAC name is sodium 2-(4-dodecylphenyl)sulfanylacetate.

Molecular Properties

Compound Namesodium 2-(4-dodecylphenyl)sulfanylacetate
PubChem CID139931915
Molecular FormulaC20H31NaO2S
Molecular Weight358.52 g/mol
Exact Mass358.19
IUPAC Namesodium 2-(4-dodecylphenyl)sulfanylacetate
SMILESCCCCCCCCCCCCc1ccc(SCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H32O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)23-17-20(21)22;/h13-16H,2-12,17H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyUCOAPGGCGDSENY-UHFFFAOYSA-M
XLogP2.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decylphenyl)sulfanylacetic acid
CID 139931899
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
sodium 4-decylbenzoate
CID 68743346
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
CID 173369291
disodium;3-(carboxylatomethyl)-3-[(4-octylphenyl)methylazaniumyl]pentanedioate
CID 58596463
(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 88640500
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl) thiohypochlorite
CID 71324332

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-dodecylphenyl)sulfanylacetate?
The IUPAC name of sodium 2-(4-dodecylphenyl)sulfanylacetate (CID 139931915) is sodium 2-(4-dodecylphenyl)sulfanylacetate.
What is the SMILES notation for sodium 2-(4-dodecylphenyl)sulfanylacetate?
The canonical SMILES for sodium 2-(4-dodecylphenyl)sulfanylacetate is CCCCCCCCCCCCc1ccc(SCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-dodecylphenyl)sulfanylacetate?
The InChIKey is UCOAPGGCGDSENY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)23-17-20(21)22;/h13-16H,2-12,17H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-(4-dodecylphenyl)sulfanylacetate?
sodium 2-(4-dodecylphenyl)sulfanylacetate has a molecular weight of 358.52 g/mol, XLogP of 2.00, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-dodecylphenyl)sulfanylacetate is sourced from PubChem (CID 139931915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).