5-methylhex-5-ene-2-sulfinate

C7H13O2S- — CID 91272271

IUPAC5-methylhex-5-ene-2-sulfinate
SMILESC=C(C)CCC(C)S(=O)[O-]
InChIInChI=1S/C7H14O2S/c1-6(2)4-5-7(3)10(8)9/h7H,1,4-5H2,2-3H3,(H,8,9)/p-1
InChIKeyNWWUKPVZFIVQGG-UHFFFAOYSA-M
MW161.25 g/mol
LogP1.61
Rot. Bonds4

About 5-methylhex-5-ene-2-sulfinate

5-methylhex-5-ene-2-sulfinate (PubChem CID 91272271) has the molecular formula C7H13O2S- and a molecular weight of 161.25 g/mol. Its IUPAC name is 5-methylhex-5-ene-2-sulfinate.

Molecular Properties

Compound Name5-methylhex-5-ene-2-sulfinate
PubChem CID91272271
Molecular FormulaC7H13O2S-
Molecular Weight161.25 g/mol
Exact Mass161.06
IUPAC Name5-methylhex-5-ene-2-sulfinate
SMILESC=C(C)CCC(C)S(=O)[O-]
InChIInChI=1S/C7H14O2S/c1-6(2)4-5-7(3)10(8)9/h7H,1,4-5H2,2-3H3,(H,8,9)/p-1
InChIKeyNWWUKPVZFIVQGG-UHFFFAOYSA-M
XLogP1.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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-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
2-Methyl-6-propylsulfonylsulfonylhex-1-ene
CID 23554026
Sodium 4-methylpent-4-ene-1-sulfonate
CID 23682519
Sodium 5-methylhex-5-ene-1-sulfonate
CID 23682521
Potassium 5-methylhex-5-ene-1-sulfonate
CID 23710219
2-Methylallylmethanesulfonate
CID 54553142

Frequently Asked Questions

What is the IUPAC name of 5-methylhex-5-ene-2-sulfinate?
The IUPAC name of 5-methylhex-5-ene-2-sulfinate (CID 91272271) is 5-methylhex-5-ene-2-sulfinate.
What is the SMILES notation for 5-methylhex-5-ene-2-sulfinate?
The canonical SMILES for 5-methylhex-5-ene-2-sulfinate is C=C(C)CCC(C)S(=O)[O-].
What is the InChIKey of 5-methylhex-5-ene-2-sulfinate?
The InChIKey is NWWUKPVZFIVQGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2S/c1-6(2)4-5-7(3)10(8)9/h7H,1,4-5H2,2-3H3,(H,8,9)/p-1.
What are the key properties of 5-methylhex-5-ene-2-sulfinate?
5-methylhex-5-ene-2-sulfinate has a molecular weight of 161.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-5-ene-2-sulfinate is sourced from PubChem (CID 91272271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).