butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid

C22H52O12S4 — CID 158385667

IUPACbutane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid
SMILESCCC(C)CCCS(=O)(=O)O.CCC(C)CCS(=O)(=O)O.CCC(C)CS(=O)(=O)O.CCC(C)S(=O)(=O)O
InChIInChI=1S/C7H16O3S.C6H14O3S.C5H12O3S.C4H10O3S/c1-3-7(2)5-4-6-11(8,9)10;1-3-6(2)4-5-10(7,8)9;1-3-5(2)4-9(6,7)8;1-3-4(2)8(5,6)7/h7H,3-6H2,1-2H3,(H,8,9,10);6H,3-5H2,1-2H3,(H,7,8,9);5H,3-4H2,1-2H3,(H,6,7,8);4H,3H2,1-2H3,(H,5,6,7)
InChIKeyGWILWXXJZAPWLB-UHFFFAOYSA-N
MW636.91 g/mol
LogP4.60
Rot. Bonds14

About butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid

butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid (PubChem CID 158385667) has the molecular formula C22H52O12S4 and a molecular weight of 636.91 g/mol. Its IUPAC name is butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid.

Molecular Properties

Compound Namebutane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid
PubChem CID158385667
Molecular FormulaC22H52O12S4
Molecular Weight636.91 g/mol
Exact Mass636.23
IUPAC Namebutane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid
SMILESCCC(C)CCCS(=O)(=O)O.CCC(C)CCS(=O)(=O)O.CCC(C)CS(=O)(=O)O.CCC(C)S(=O)(=O)O
InChIInChI=1S/C7H16O3S.C6H14O3S.C5H12O3S.C4H10O3S/c1-3-7(2)5-4-6-11(8,9)10;1-3-6(2)4-5-10(7,8)9;1-3-5(2)4-9(6,7)8;1-3-4(2)8(5,6)7/h7H,3-6H2,1-2H3,(H,8,9,10);6H,3-5H2,1-2H3,(H,7,8,9);5H,3-4H2,1-2H3,(H,6,7,8);4H,3H2,1-2H3,(H,5,6,7)
InChIKeyGWILWXXJZAPWLB-UHFFFAOYSA-N
XLogP4.60
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.91
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylhexane-1,6-disulfonic acid
CID 172692648
2-methylbutane-1,4-disulfonic acid
CID 23460781
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
(2R)-butane-2-sulfonic acid
CID 46398806
CID 87069248
CID 87069248
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
4-(1-sulfoethyl)heptane-1,5-disulfonic acid
CID 90691659
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
CID 87787087
CID 87787087
3-methylpentane-1-sulfonate
CID 22945238

Frequently Asked Questions

What is the IUPAC name of butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid?
The IUPAC name of butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid (CID 158385667) is butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid.
What is the SMILES notation for butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid?
The canonical SMILES for butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid is CCC(C)CCCS(=O)(=O)O.CCC(C)CCS(=O)(=O)O.CCC(C)CS(=O)(=O)O.CCC(C)S(=O)(=O)O.
What is the InChIKey of butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid?
The InChIKey is GWILWXXJZAPWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S.C6H14O3S.C5H12O3S.C4H10O3S/c1-3-7(2)5-4-6-11(8,9)10;1-3-6(2)4-5-10(7,8)9;1-3-5(2)4-9(6,7)8;1-3-4(2)8(5,6)7/h7H,3-6H2,1-2H3,(H,8,9,10);6H,3-5H2,1-2H3,(H,7,8,9);5H,3-4H2,1-2H3,(H,6,7,8);4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid?
butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid has a molecular weight of 636.91 g/mol, XLogP of 4.60, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2-sulfonic acid;2-methylbutane-1-sulfonic acid;4-methylhexane-1-sulfonic acid;3-methylpentane-1-sulfonic acid is sourced from PubChem (CID 158385667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).