3-methylpentane-1-sulfonate

C6H13O3S- — CID 22945238

IUPAC3-methylpentane-1-sulfonate
SMILESCCC(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-3-6(2)4-5-10(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)/p-1
InChIKeyUPQGXHSGBPIDLB-UHFFFAOYSA-M
MW165.23 g/mol
LogP0.97
Rot. Bonds4

About 3-methylpentane-1-sulfonate

3-methylpentane-1-sulfonate (PubChem CID 22945238) has the molecular formula C6H13O3S- and a molecular weight of 165.23 g/mol. Its IUPAC name is 3-methylpentane-1-sulfonate.

Molecular Properties

Compound Name3-methylpentane-1-sulfonate
PubChem CID22945238
Molecular FormulaC6H13O3S-
Molecular Weight165.23 g/mol
Exact Mass165.06
IUPAC Name3-methylpentane-1-sulfonate
SMILESCCC(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C6H14O3S/c1-3-6(2)4-5-10(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)/p-1
InChIKeyUPQGXHSGBPIDLB-UHFFFAOYSA-M
XLogP0.97
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.23
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium 3-methylbutane-1-sulfonate
CID 122481809
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
N,N-diethyl-3-methylpentane-1-sulfonamide
CID 11356480
lithium propane-1-sulfonate
CID 131984534
sodium 3-butylheptane-1-sulfonate
CID 175269383
2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate
CID 164995668
dilithium;ethane-1,2-disulfonate
CID 87246309
cerium(3+);tris(propane-1-sulfonate)
CID 159815250
potassium propane-1-sulfonate
CID 23693600
lithium 7-methyloctane-1-sulfonate
CID 122481716
(3R,7R)-3,7-dimethylnonane
CID 42626759
sodium 9-methyldecane-1-sulfonate
CID 122480845

Frequently Asked Questions

What is the IUPAC name of 3-methylpentane-1-sulfonate?
The IUPAC name of 3-methylpentane-1-sulfonate (CID 22945238) is 3-methylpentane-1-sulfonate.
What is the SMILES notation for 3-methylpentane-1-sulfonate?
The canonical SMILES for 3-methylpentane-1-sulfonate is CCC(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-methylpentane-1-sulfonate?
The InChIKey is UPQGXHSGBPIDLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S/c1-3-6(2)4-5-10(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)/p-1.
What are the key properties of 3-methylpentane-1-sulfonate?
3-methylpentane-1-sulfonate has a molecular weight of 165.23 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentane-1-sulfonate is sourced from PubChem (CID 22945238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).