6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate

C10H17O5S- — CID 140800705

IUPAC6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
SMILESC=C(C)C(=O)OCCCCCCS(=O)(=O)[O-]
InChIInChI=1S/C10H18O5S/c1-9(2)10(11)15-7-5-3-4-6-8-16(12,13)14/h1,3-8H2,2H3,(H,12,13,14)/p-1
InChIKeyGEOKTTMYXVCQPN-UHFFFAOYSA-M
MW249.31 g/mol
LogP1.21
Rot. Bonds8

About 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate

6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate (PubChem CID 140800705) has the molecular formula C10H17O5S- and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate.

Molecular Properties

Compound Name6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
PubChem CID140800705
Molecular FormulaC10H17O5S-
Molecular Weight249.31 g/mol
Exact Mass249.08
IUPAC Name6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
SMILESC=C(C)C(=O)OCCCCCCS(=O)(=O)[O-]
InChIInChI=1S/C10H18O5S/c1-9(2)10(11)15-7-5-3-4-6-8-16(12,13)14/h1,3-8H2,2H3,(H,12,13,14)/p-1
InChIKeyGEOKTTMYXVCQPN-UHFFFAOYSA-M
XLogP1.21
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium
CID 161217318
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
2-(2-methylprop-2-enoyloxy)ethanesulfonate;pyridin-1-ium
CID 87218095
8-(4-hydroxyphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745508
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate?
The IUPAC name of 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate (CID 140800705) is 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate.
What is the SMILES notation for 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate?
The canonical SMILES for 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate is C=C(C)C(=O)OCCCCCCS(=O)(=O)[O-].
What is the InChIKey of 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate?
The InChIKey is GEOKTTMYXVCQPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O5S/c1-9(2)10(11)15-7-5-3-4-6-8-16(12,13)14/h1,3-8H2,2H3,(H,12,13,14)/p-1.
What are the key properties of 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate?
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate has a molecular weight of 249.31 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate is sourced from PubChem (CID 140800705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).