sodium 1-hexoxy-1-oxotetradecane-2-sulfonate

C20H39NaO5S — CID 101190657

IUPACsodium 1-hexoxy-1-oxotetradecane-2-sulfonate
SMILESCCCCCCCCCCCCC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H40O5S.Na/c1-3-5-7-9-10-11-12-13-14-15-17-19(26(22,23)24)20(21)25-18-16-8-6-4-2;/h19H,3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyRPQMTQASOBNTIE-UHFFFAOYSA-M
MW414.58 g/mol
LogP2.34
Rot. Bonds18

About sodium 1-hexoxy-1-oxotetradecane-2-sulfonate

sodium 1-hexoxy-1-oxotetradecane-2-sulfonate (PubChem CID 101190657) has the molecular formula C20H39NaO5S and a molecular weight of 414.58 g/mol. Its IUPAC name is sodium 1-hexoxy-1-oxotetradecane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-hexoxy-1-oxotetradecane-2-sulfonate
PubChem CID101190657
Molecular FormulaC20H39NaO5S
Molecular Weight414.58 g/mol
Exact Mass414.24
IUPAC Namesodium 1-hexoxy-1-oxotetradecane-2-sulfonate
SMILESCCCCCCCCCCCCC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H40O5S.Na/c1-3-5-7-9-10-11-12-13-14-15-17-19(26(22,23)24)20(21)25-18-16-8-6-4-2;/h19H,3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyRPQMTQASOBNTIE-UHFFFAOYSA-M
XLogP2.34
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)
CID 173310313
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
CID 53428491
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
3-amino-4-decoxy-4-oxobutane-1-sulfonate
CID 140645560

Frequently Asked Questions

What is the IUPAC name of sodium 1-hexoxy-1-oxotetradecane-2-sulfonate?
The IUPAC name of sodium 1-hexoxy-1-oxotetradecane-2-sulfonate (CID 101190657) is sodium 1-hexoxy-1-oxotetradecane-2-sulfonate.
What is the SMILES notation for sodium 1-hexoxy-1-oxotetradecane-2-sulfonate?
The canonical SMILES for sodium 1-hexoxy-1-oxotetradecane-2-sulfonate is CCCCCCCCCCCCC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hexoxy-1-oxotetradecane-2-sulfonate?
The InChIKey is RPQMTQASOBNTIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40O5S.Na/c1-3-5-7-9-10-11-12-13-14-15-17-19(26(22,23)24)20(21)25-18-16-8-6-4-2;/h19H,3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 1-hexoxy-1-oxotetradecane-2-sulfonate?
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate has a molecular weight of 414.58 g/mol, XLogP of 2.34, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hexoxy-1-oxotetradecane-2-sulfonate is sourced from PubChem (CID 101190657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).