sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate

C15H25NaO7S — CID 87902894

IUPACsodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate
SMILESCC=COC(=O)C(CC)(CC(=O)OCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H26O7S.Na/c1-4-7-8-9-11-21-13(16)12-15(6-3,23(18,19)20)14(17)22-10-5-2;/h5,10H,4,6-9,11-12H2,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKeyRQKYIIGKXNIZSJ-UHFFFAOYSA-M
MW372.42 g/mol
LogP-0.73
Rot. Bonds11

About sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate

sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate (PubChem CID 87902894) has the molecular formula C15H25NaO7S and a molecular weight of 372.42 g/mol. Its IUPAC name is sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate.

Molecular Properties

Compound Namesodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate
PubChem CID87902894
Molecular FormulaC15H25NaO7S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Namesodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate
SMILESCC=COC(=O)C(CC)(CC(=O)OCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H26O7S.Na/c1-4-7-8-9-11-21-13(16)12-15(6-3,23(18,19)20)14(17)22-10-5-2;/h5,10H,4,6-9,11-12H2,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKeyRQKYIIGKXNIZSJ-UHFFFAOYSA-M
XLogP-0.73
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
sodium;dodecyl 2-aminoacetate;hydride;sulfuric acid
CID 175285202
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
dioctyl 2,2-diethylpropanedioate
CID 22468237

Frequently Asked Questions

What is the IUPAC name of sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate?
The IUPAC name of sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate (CID 87902894) is sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate.
What is the SMILES notation for sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate?
The canonical SMILES for sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate is CC=COC(=O)C(CC)(CC(=O)OCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate?
The InChIKey is RQKYIIGKXNIZSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26O7S.Na/c1-4-7-8-9-11-21-13(16)12-15(6-3,23(18,19)20)14(17)22-10-5-2;/h5,10H,4,6-9,11-12H2,1-3H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate?
sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate has a molecular weight of 372.42 g/mol, XLogP of -0.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate is sourced from PubChem (CID 87902894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).