sodium 5-methylhex-5-ene-1-sulfonate

C7H13NaO3S — CID 23682521

IUPACsodium 5-methylhex-5-ene-1-sulfonate
SMILESC=C(C)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-7(2)5-3-4-6-11(8,9)10;/h1,3-6H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyCDHRCRDQQKXFLT-UHFFFAOYSA-M
MW200.23 g/mol
LogP-1.72
Rot. Bonds5

About sodium 5-methylhex-5-ene-1-sulfonate

sodium 5-methylhex-5-ene-1-sulfonate (PubChem CID 23682521) has the molecular formula C7H13NaO3S and a molecular weight of 200.23 g/mol. Its IUPAC name is sodium 5-methylhex-5-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 5-methylhex-5-ene-1-sulfonate
PubChem CID23682521
Molecular FormulaC7H13NaO3S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Namesodium 5-methylhex-5-ene-1-sulfonate
SMILESC=C(C)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-7(2)5-3-4-6-11(8,9)10;/h1,3-6H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyCDHRCRDQQKXFLT-UHFFFAOYSA-M
XLogP-1.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-Hexenesulfonic acid, 2-ethyl-, sodium salt
CID 23665573
(Z)-1-ethylsulfonyl-2-methylhex-1-ene
CID 12431667
5-Methylhex-5-ene-2-sulfinate
CID 91272271
5-Methylhex-5-ene-1-sulfinate
CID 91573716
Methyl 1-ethyl-2-methylallylsulfinate
CID 129803423
2-Methyl-5-sulfonylpent-1-ene
CID 134894544
4-Methylpent-4-ene-1-sulfonic acid
CID 17787236
5-Methylhex-5-ene-1-sulfonic acid
CID 18692850
sodium (E)-2,3-dimethylpent-1-ene-1-sulfonate
CID 20658632
Potassium 3-methylbut-3-ene-1-sulfonate
CID 20661493
2-Methyl-6-propylsulfonylsulfonylhex-1-ene
CID 23554026
Sodium 4-methylpent-4-ene-1-sulfonate
CID 23682519

Frequently Asked Questions

What is the IUPAC name of sodium 5-methylhex-5-ene-1-sulfonate?
The IUPAC name of sodium 5-methylhex-5-ene-1-sulfonate (CID 23682521) is sodium 5-methylhex-5-ene-1-sulfonate.
What is the SMILES notation for sodium 5-methylhex-5-ene-1-sulfonate?
The canonical SMILES for sodium 5-methylhex-5-ene-1-sulfonate is C=C(C)CCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-methylhex-5-ene-1-sulfonate?
The InChIKey is CDHRCRDQQKXFLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O3S.Na/c1-7(2)5-3-4-6-11(8,9)10;/h1,3-6H2,2H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 5-methylhex-5-ene-1-sulfonate?
sodium 5-methylhex-5-ene-1-sulfonate has a molecular weight of 200.23 g/mol, XLogP of -1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methylhex-5-ene-1-sulfonate is sourced from PubChem (CID 23682521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).