2,5-dimethyl-5-sulfohex-2-enoic acid

C8H14O5S — CID 173377204

IUPAC2,5-dimethyl-5-sulfohex-2-enoic acid
SMILESCC(=CCC(C)(C)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H14O5S/c1-6(7(9)10)4-5-8(2,3)14(11,12)13/h4H,5H2,1-3H3,(H,9,10)(H,11,12,13)
InChIKeyJGOCTNLVNFSGKV-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.07
Rot. Bonds4

About 2,5-dimethyl-5-sulfohex-2-enoic acid

2,5-dimethyl-5-sulfohex-2-enoic acid (PubChem CID 173377204) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2,5-dimethyl-5-sulfohex-2-enoic acid.

Molecular Properties

Compound Name2,5-dimethyl-5-sulfohex-2-enoic acid
PubChem CID173377204
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2,5-dimethyl-5-sulfohex-2-enoic acid
SMILESCC(=CCC(C)(C)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H14O5S/c1-6(7(9)10)4-5-8(2,3)14(11,12)13/h4H,5H2,1-3H3,(H,9,10)(H,11,12,13)
InChIKeyJGOCTNLVNFSGKV-UHFFFAOYSA-N
XLogP1.07
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid
CID 103256247
2-methyl-6-sulfohex-2-enoic acid
CID 53446312
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 175238200
2-methyl-7-sulfohept-2-enoic acid
CID 57198486
azane;2-methyl-5-sulfohex-2-enoic acid
CID 173156028
2-methyl-6-sulfohex-2-enoic acid;polane
CID 173373712
5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
CID 57042454
CID 158703292
CID 158703292
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
CID 173409624
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid
CID 151426100

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-sulfohex-2-enoic acid?
The IUPAC name of 2,5-dimethyl-5-sulfohex-2-enoic acid (CID 173377204) is 2,5-dimethyl-5-sulfohex-2-enoic acid.
What is the SMILES notation for 2,5-dimethyl-5-sulfohex-2-enoic acid?
The canonical SMILES for 2,5-dimethyl-5-sulfohex-2-enoic acid is CC(=CCC(C)(C)S(=O)(=O)O)C(=O)O.
What is the InChIKey of 2,5-dimethyl-5-sulfohex-2-enoic acid?
The InChIKey is JGOCTNLVNFSGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-6(7(9)10)4-5-8(2,3)14(11,12)13/h4H,5H2,1-3H3,(H,9,10)(H,11,12,13).
What are the key properties of 2,5-dimethyl-5-sulfohex-2-enoic acid?
2,5-dimethyl-5-sulfohex-2-enoic acid has a molecular weight of 222.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-sulfohex-2-enoic acid is sourced from PubChem (CID 173377204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).