2-methyl-2-methylsulfonylhex-5-enoic acid

C8H14O4S — CID 121417971

IUPAC2-methyl-2-methylsulfonylhex-5-enoic acid
SMILESC=CCCC(C)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-4-5-6-8(2,7(9)10)13(3,11)12/h4H,1,5-6H2,2-3H3,(H,9,10)
InChIKeyBYHHTBLROHFAKV-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.84
Rot. Bonds5

About 2-methyl-2-methylsulfonylhex-5-enoic acid

2-methyl-2-methylsulfonylhex-5-enoic acid (PubChem CID 121417971) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonylhex-5-enoic acid.

Molecular Properties

Compound Name2-methyl-2-methylsulfonylhex-5-enoic acid
PubChem CID121417971
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-methyl-2-methylsulfonylhex-5-enoic acid
SMILESC=CCCC(C)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-4-5-6-8(2,7(9)10)13(3,11)12/h4H,1,5-6H2,2-3H3,(H,9,10)
InChIKeyBYHHTBLROHFAKV-UHFFFAOYSA-N
XLogP0.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-3-(1-methylsulfonylethenyl)cyclopropane-1-carboxylic acid
CID 20274760
Ethyl 2-methyl-2-(methylsulfonyl)hex-5-enoate
CID 86709147
2-Methylsulfonylpent-4-enoic acid
CID 88020320
3-Ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid
CID 88995605
(2R)-2-methyl-2-methylsulfonylhex-5-enoic acid
CID 89928703
ethyl (2R)-2-methyl-2-methylsulfonylhex-5-enoate
CID 90195637
(2R)-2-methylsulfonyl-2-propylhex-5-enoic acid
CID 90195638
(2R)-3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid
CID 90195639
2-Methyl-2-methylsulfonylpent-4-enoic acid
CID 118469048
2-(1,1-Dioxothian-4-yl)but-3-enoic acid
CID 123138238
6-Methylsulfonylhex-5-enoic acid
CID 123799213
1-Methylsulfonylcyclohex-2-ene-1-carboxylic acid
CID 145727035

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonylhex-5-enoic acid?
The IUPAC name of 2-methyl-2-methylsulfonylhex-5-enoic acid (CID 121417971) is 2-methyl-2-methylsulfonylhex-5-enoic acid.
What is the SMILES notation for 2-methyl-2-methylsulfonylhex-5-enoic acid?
The canonical SMILES for 2-methyl-2-methylsulfonylhex-5-enoic acid is C=CCCC(C)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonylhex-5-enoic acid?
The InChIKey is BYHHTBLROHFAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-5-6-8(2,7(9)10)13(3,11)12/h4H,1,5-6H2,2-3H3,(H,9,10).
What are the key properties of 2-methyl-2-methylsulfonylhex-5-enoic acid?
2-methyl-2-methylsulfonylhex-5-enoic acid has a molecular weight of 206.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonylhex-5-enoic acid is sourced from PubChem (CID 121417971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).