2-methylidenepentane-1-sulfonic acid

C6H12O3S — CID 88537224

IUPAC2-methylidenepentane-1-sulfonic acid
SMILESC=C(CCC)CS(=O)(=O)O
InChIInChI=1S/C6H12O3S/c1-3-4-6(2)5-10(7,8)9/h2-5H2,1H3,(H,7,8,9)
InChIKeyWODROAWURYOURQ-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.23
Rot. Bonds4

About 2-methylidenepentane-1-sulfonic acid

2-methylidenepentane-1-sulfonic acid (PubChem CID 88537224) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-methylidenepentane-1-sulfonic acid.

Molecular Properties

Compound Name2-methylidenepentane-1-sulfonic acid
PubChem CID88537224
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-methylidenepentane-1-sulfonic acid
SMILESC=C(CCC)CS(=O)(=O)O
InChIInChI=1S/C6H12O3S/c1-3-4-6(2)5-10(7,8)9/h2-5H2,1H3,(H,7,8,9)
InChIKeyWODROAWURYOURQ-UHFFFAOYSA-N
XLogP1.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethylidenedecane
CID 543440
2-methylprop-2-ene-1-sulfonic acid;yttrium
CID 20670845
prop-2-ene-1,2-disulfonic acid
CID 87689860
magnesium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879880
calcium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879873
butane;ethanesulfonic acid;propane
CID 174496199
N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid
CID 174514420
3-methylidenehexanoic acid
CID 13159263
2-methoxyprop-2-ene-1-sulfonic acid
CID 175208097
2-bromoprop-2-ene-1-sulfonic acid
CID 175061384
2-fluoroprop-2-ene-1-sulfonic acid
CID 87155261
ethanesulfonic acid;hexahydrofluoride
CID 174503180

Frequently Asked Questions

What is the IUPAC name of 2-methylidenepentane-1-sulfonic acid?
The IUPAC name of 2-methylidenepentane-1-sulfonic acid (CID 88537224) is 2-methylidenepentane-1-sulfonic acid.
What is the SMILES notation for 2-methylidenepentane-1-sulfonic acid?
The canonical SMILES for 2-methylidenepentane-1-sulfonic acid is C=C(CCC)CS(=O)(=O)O.
What is the InChIKey of 2-methylidenepentane-1-sulfonic acid?
The InChIKey is WODROAWURYOURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-4-6(2)5-10(7,8)9/h2-5H2,1H3,(H,7,8,9).
What are the key properties of 2-methylidenepentane-1-sulfonic acid?
2-methylidenepentane-1-sulfonic acid has a molecular weight of 164.23 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepentane-1-sulfonic acid is sourced from PubChem (CID 88537224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).