3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid

C7H11ClO5S — CID 88777405

IUPAC3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid
SMILESC=C(C(=O)O)C(Cl)C(C)CS(=O)(=O)O
InChIInChI=1S/C7H11ClO5S/c1-4(3-14(11,12)13)6(8)5(2)7(9)10/h4,6H,2-3H2,1H3,(H,9,10)(H,11,12,13)
InChIKeyZYGXJLXHFWMSKJ-UHFFFAOYSA-N
MW242.68 g/mol
LogP0.76
Rot. Bonds5

About 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid

3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid (PubChem CID 88777405) has the molecular formula C7H11ClO5S and a molecular weight of 242.68 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid.

Molecular Properties

Compound Name3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid
PubChem CID88777405
Molecular FormulaC7H11ClO5S
Molecular Weight242.68 g/mol
Exact Mass242.00
IUPAC Name3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid
SMILESC=C(C(=O)O)C(Cl)C(C)CS(=O)(=O)O
InChIInChI=1S/C7H11ClO5S/c1-4(3-14(11,12)13)6(8)5(2)7(9)10/h4,6H,2-3H2,1H3,(H,9,10)(H,11,12,13)
InChIKeyZYGXJLXHFWMSKJ-UHFFFAOYSA-N
XLogP0.76
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-methylidene-4-sulfobutanoic acid
CID 57049817
2,3-dimethyl-4-sulfobutanoic acid
CID 82254181
3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
CID 87443837
2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
CID 157185498
acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
3-amino-2-methyl-4-sulfobutanoic acid
CID 21141328
2-sulfanylpropane-1-sulfonic acid
CID 14389616
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
CID 87204647
CID 87204647

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid?
The IUPAC name of 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid (CID 88777405) is 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid.
What is the SMILES notation for 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid?
The canonical SMILES for 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid is C=C(C(=O)O)C(Cl)C(C)CS(=O)(=O)O.
What is the InChIKey of 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid?
The InChIKey is ZYGXJLXHFWMSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO5S/c1-4(3-14(11,12)13)6(8)5(2)7(9)10/h4,6H,2-3H2,1H3,(H,9,10)(H,11,12,13).
What are the key properties of 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid?
3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid has a molecular weight of 242.68 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid is sourced from PubChem (CID 88777405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).