sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate

C16H23NaO6S — CID 58782979

IUPACsodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
SMILESCCC(CC(C)(C)C(=O)OCCO)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H24O6S.Na/c1-4-12(11-16(2,3)15(18)22-10-9-17)13-5-7-14(8-6-13)23(19,20)21;/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,20,21);/q;+1/p-1
InChIKeyARWYEUNRAWQRTD-UHFFFAOYSA-M
MW366.41 g/mol
LogP-0.96
Rot. Bonds8

About sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate

sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate (PubChem CID 58782979) has the molecular formula C16H23NaO6S and a molecular weight of 366.41 g/mol. Its IUPAC name is sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
PubChem CID58782979
Molecular FormulaC16H23NaO6S
Molecular Weight366.41 g/mol
Exact Mass366.11
IUPAC Namesodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
SMILESCCC(CC(C)(C)C(=O)OCCO)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H24O6S.Na/c1-4-12(11-16(2,3)15(18)22-10-9-17)13-5-7-14(8-6-13)23(19,20)21;/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,20,21);/q;+1/p-1
InChIKeyARWYEUNRAWQRTD-UHFFFAOYSA-M
XLogP-0.96
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(4-Sulfophenyl)nonanoic acid
CID 102066155
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938
C4-Sulfophenyl alkyl carboxylic acid
CID 14921173
C4-Sulfophenyl alkyl dicarboxylic acid
CID 101147798
C5-Sulfophenyl alkyl carboxylic acid
CID 101864425
C6-Sulfophenyl alkyl carboxylic acid
CID 102210351
C11-Sulfophenyl alkyl dicarboxylic acid
CID 139594360
C12-Sulfophenyl alkyl dicarboxylic acid
CID 139595203
C13-Sulfophenyl alkyl carboxylic acid
CID 139595315
C6-Sulfophenyl alkyl dicarboxylic acid
CID 139595474
C5-Sulfophenyl alkyl dicarboxylic acid
CID 139595483
C10-Sulfophenyl alkyl carboxylic acid
CID 139595563

Frequently Asked Questions

What is the IUPAC name of sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate?
The IUPAC name of sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate (CID 58782979) is sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate.
What is the SMILES notation for sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate?
The canonical SMILES for sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate is CCC(CC(C)(C)C(=O)OCCO)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate?
The InChIKey is ARWYEUNRAWQRTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24O6S.Na/c1-4-12(11-16(2,3)15(18)22-10-9-17)13-5-7-14(8-6-13)23(19,20)21;/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate?
sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate has a molecular weight of 366.41 g/mol, XLogP of -0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate is sourced from PubChem (CID 58782979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).