sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate

C19H37NaO6S — CID 58827399

IUPACsodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate
SMILESC=CCOC(COCCCCCCCCCCCC)COCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H38O6S.Na/c1-3-5-6-7-8-9-10-11-12-13-15-23-16-19(25-14-4-2)17-24-18-26(20,21)22;/h4,19H,2-3,5-18H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyAJCHQMQLJUHFNL-UHFFFAOYSA-M
MW416.56 g/mol
LogP1.02
Rot. Bonds20

About sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate

sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate (PubChem CID 58827399) has the molecular formula C19H37NaO6S and a molecular weight of 416.56 g/mol. Its IUPAC name is sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate.

Molecular Properties

Compound Namesodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate
PubChem CID58827399
Molecular FormulaC19H37NaO6S
Molecular Weight416.56 g/mol
Exact Mass416.22
IUPAC Namesodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate
SMILESC=CCOC(COCCCCCCCCCCCC)COCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H38O6S.Na/c1-3-5-6-7-8-9-10-11-12-13-15-23-16-19(25-14-4-2)17-24-18-26(20,21)22;/h4,19H,2-3,5-18H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyAJCHQMQLJUHFNL-UHFFFAOYSA-M
XLogP1.02
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium dodecoxymethanesulfonate
CID 58827401
disodium;1-prop-2-enoxydodecane;sulfate
CID 173057156
(3S)-4-butoxy-3-prop-2-enoxybutanal
CID 87415144
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
disodium;1-tridecoxytridecane;sulfate
CID 57376278
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
2-(2,3-dihexadecoxypropoxy)acetaldehyde
CID 88757487
sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate
CID 101020285
1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane
CID 174471025
1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577
(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
CID 19965693

Frequently Asked Questions

What is the IUPAC name of sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate?
The IUPAC name of sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate (CID 58827399) is sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate.
What is the SMILES notation for sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate?
The canonical SMILES for sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate is C=CCOC(COCCCCCCCCCCCC)COCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate?
The InChIKey is AJCHQMQLJUHFNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H38O6S.Na/c1-3-5-6-7-8-9-10-11-12-13-15-23-16-19(25-14-4-2)17-24-18-26(20,21)22;/h4,19H,2-3,5-18H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate?
sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate has a molecular weight of 416.56 g/mol, XLogP of 1.02, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate is sourced from PubChem (CID 58827399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).