3-methylbutyl propane-2-sulfonate

C8H18O3S — CID 59887411

IUPAC3-methylbutyl propane-2-sulfonate
SMILESCC(C)CCOS(=O)(=O)C(C)C
InChIInChI=1S/C8H18O3S/c1-7(2)5-6-11-12(9,10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyNKVDDWOPKQWBFJ-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.79
Rot. Bonds5

About 3-methylbutyl propane-2-sulfonate

3-methylbutyl propane-2-sulfonate (PubChem CID 59887411) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-methylbutyl propane-2-sulfonate.

Molecular Properties

Compound Name3-methylbutyl propane-2-sulfonate
PubChem CID59887411
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name3-methylbutyl propane-2-sulfonate
SMILESCC(C)CCOS(=O)(=O)C(C)C
InChIInChI=1S/C8H18O3S/c1-7(2)5-6-11-12(9,10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyNKVDDWOPKQWBFJ-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-Methylbutoxy)ethane-1-sulfonyl chloride
CID 61483450
4-Methyl-1,2-oxathiane 2,2-dioxide
CID 229582
Butyl butane-1-sulfinate
CID 14747175
Butyl butane-1-sulfonate
CID 14747178
Isoamylsultone
CID 22597177
Butane-1,4-diyl bis(3-methylbutane-1-sulfonate)
CID 229685
2-Methylpropyl propane-1-sulfinate
CID 134928022
Butyl 2-methylbutane-2-sulfinate
CID 134928148
1-Methoxy-3-methylbutane-2-sulfonyl fluoride
CID 165879632
Ethyl 2,3-dimethylbutane-1-sulfonate
CID 229586
Butane-1,4-diyl bis(2-methylpropane-1-sulfonate)
CID 229684
Neopentyl 1-butanesulfonate
CID 5129459

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl propane-2-sulfonate?
The IUPAC name of 3-methylbutyl propane-2-sulfonate (CID 59887411) is 3-methylbutyl propane-2-sulfonate.
What is the SMILES notation for 3-methylbutyl propane-2-sulfonate?
The canonical SMILES for 3-methylbutyl propane-2-sulfonate is CC(C)CCOS(=O)(=O)C(C)C.
What is the InChIKey of 3-methylbutyl propane-2-sulfonate?
The InChIKey is NKVDDWOPKQWBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-7(2)5-6-11-12(9,10)8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-methylbutyl propane-2-sulfonate?
3-methylbutyl propane-2-sulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl propane-2-sulfonate is sourced from PubChem (CID 59887411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).