2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate

C12H25O4S2- — CID 175548955

IUPAC2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate
SMILESCC(C)CCCS(=O)(=O)CCCC(C)(C)S(=O)[O-]
InChIInChI=1S/C12H26O4S2/c1-11(2)7-5-9-18(15,16)10-6-8-12(3,4)17(13)14/h11H,5-10H2,1-4H3,(H,13,14)/p-1
InChIKeyBLLXHTJLWIVVOT-UHFFFAOYSA-M
MW297.46 g/mol
LogP2.28
Rot. Bonds9

About 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate

2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate (PubChem CID 175548955) has the molecular formula C12H25O4S2- and a molecular weight of 297.46 g/mol. Its IUPAC name is 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate.

Molecular Properties

Compound Name2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate
PubChem CID175548955
Molecular FormulaC12H25O4S2-
Molecular Weight297.46 g/mol
Exact Mass297.12
IUPAC Name2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate
SMILESCC(C)CCCS(=O)(=O)CCCC(C)(C)S(=O)[O-]
InChIInChI=1S/C12H26O4S2/c1-11(2)7-5-9-18(15,16)10-6-8-12(3,4)17(13)14/h11H,5-10H2,1-4H3,(H,13,14)/p-1
InChIKeyBLLXHTJLWIVVOT-UHFFFAOYSA-M
XLogP2.28
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate
CID 174757057
3-(3-methylbutylsulfonyl)propan-1-amine
CID 59317374
6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane
CID 91802071
2-methyl-3-(4-methylpentylsulfonyl)propanoic acid
CID 83157149
N-(1,1-difluoroethylsulfonyl)-4-methylpentane-1-sulfonamide
CID 135209172
1-ethylsulfonyl-4,4-dimethylpentane
CID 11148231
5-(3-methylbutylsulfonyl)pentan-1-amine
CID 107767380
10-methylundecane-1-sulfinate
CID 175520808
lithium 7-methyloctane-1-sulfonate
CID 122481716
N-(2-butylsulfonylethyl)-4-methylpentan-1-amine
CID 106512538
2,6-dimethyl-6-(sulfinoamino)octane
CID 57421750
N-tert-butyl-6-ethylsulfonyl-2,3-dimethylhexan-1-amine
CID 81015107

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate?
The IUPAC name of 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate (CID 175548955) is 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate.
What is the SMILES notation for 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate?
The canonical SMILES for 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate is CC(C)CCCS(=O)(=O)CCCC(C)(C)S(=O)[O-].
What is the InChIKey of 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate?
The InChIKey is BLLXHTJLWIVVOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S2/c1-11(2)7-5-9-18(15,16)10-6-8-12(3,4)17(13)14/h11H,5-10H2,1-4H3,(H,13,14)/p-1.
What are the key properties of 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate?
2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate has a molecular weight of 297.46 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate is sourced from PubChem (CID 175548955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).