sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate

C7H13NaO3S — CID 155573333

IUPACsodium (2R,3S)-3-methylhex-5-ene-2-sulfonate
SMILESC=CC[C@H](C)[C@@H](C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-4-5-6(2)7(3)11(8,9)10;/h4,6-7H,1,5H2,2-3H3,(H,8,9,10);/q;+1/p-1/t6-,7+;/m0./s1
InChIKeyMGGYTEHVMAVSQB-UOERWJHTSA-M
MW200.23 g/mol
LogP-1.86
Rot. Bonds4

About sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate

sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate (PubChem CID 155573333) has the molecular formula C7H13NaO3S and a molecular weight of 200.23 g/mol. Its IUPAC name is sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate.

Molecular Properties

Compound Namesodium (2R,3S)-3-methylhex-5-ene-2-sulfonate
PubChem CID155573333
Molecular FormulaC7H13NaO3S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Namesodium (2R,3S)-3-methylhex-5-ene-2-sulfonate
SMILESC=CC[C@H](C)[C@@H](C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3S.Na/c1-4-5-6(2)7(3)11(8,9)10;/h4,6-7H,1,5H2,2-3H3,(H,8,9,10);/q;+1/p-1/t6-,7+;/m0./s1
InChIKeyMGGYTEHVMAVSQB-UOERWJHTSA-M
XLogP-1.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate?
The IUPAC name of sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate (CID 155573333) is sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate.
What is the SMILES notation for sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate?
The canonical SMILES for sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate is C=CC[C@H](C)[C@@H](C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate?
The InChIKey is MGGYTEHVMAVSQB-UOERWJHTSA-M. The full InChI is InChI=1S/C7H14O3S.Na/c1-4-5-6(2)7(3)11(8,9)10;/h4,6-7H,1,5H2,2-3H3,(H,8,9,10);/q;+1/p-1/t6-,7+;/m0./s1.
What are the key properties of sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate?
sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate has a molecular weight of 200.23 g/mol, XLogP of -1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3S)-3-methylhex-5-ene-2-sulfonate is sourced from PubChem (CID 155573333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).