butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate

C25H40O3S — CID 162215366

IUPACbutan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
SMILESCCC(C)c1ccc(C(C)CC)cc1.CCC(C)c1ccccc1.CS(=O)(=O)[O-].[H+]
InChIInChI=1S/C14H22.C10H14.CH4O3S/c1-5-11(3)13-7-9-14(10-8-13)12(4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-5(2,3)4/h7-12H,5-6H2,1-4H3;4-9H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyLSNRLPKCLGZSRD-UHFFFAOYSA-N
MW420.66 g/mol
LogP7.19
Rot. Bonds6

About butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate

butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate (PubChem CID 162215366) has the molecular formula C25H40O3S and a molecular weight of 420.66 g/mol. Its IUPAC name is butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate.

Molecular Properties

Compound Namebutan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
PubChem CID162215366
Molecular FormulaC25H40O3S
Molecular Weight420.66 g/mol
Exact Mass420.27
IUPAC Namebutan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
SMILESCCC(C)c1ccc(C(C)CC)cc1.CCC(C)c1ccccc1.CS(=O)(=O)[O-].[H+]
InChIInChI=1S/C14H22.C10H14.CH4O3S/c1-5-11(3)13-7-9-14(10-8-13)12(4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-5(2,3)4/h7-12H,5-6H2,1-4H3;4-9H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyLSNRLPKCLGZSRD-UHFFFAOYSA-N
XLogP7.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 57.19
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

N-benzhydryl-4-butan-2-ylbenzenesulfonamide
CID 19681704
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane
CID 158207148
1-(4-butan-2-ylphenyl)-N-methyl-1-phenylmethanamine
CID 43483039
4-[(2R)-butan-2-yl]-N-methyl-N-phenylbenzenesulfonamide
CID 925037
N-benzyl-4-[(2R)-butan-2-yl]benzenesulfonamide
CID 2566445
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]benzenesulfonamide
CID 25357202
4-[(2S)-butan-2-yl]-N-[(S)-phenyl(pyridin-2-yl)methyl]benzenesulfonamide
CID 25357201
4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate?
The IUPAC name of butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate (CID 162215366) is butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate.
What is the SMILES notation for butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate?
The canonical SMILES for butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate is CCC(C)c1ccc(C(C)CC)cc1.CCC(C)c1ccccc1.CS(=O)(=O)[O-].[H+].
What is the InChIKey of butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate?
The InChIKey is LSNRLPKCLGZSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C10H14.CH4O3S/c1-5-11(3)13-7-9-14(10-8-13)12(4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-5(2,3)4/h7-12H,5-6H2,1-4H3;4-9H,3H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate?
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate has a molecular weight of 420.66 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate is sourced from PubChem (CID 162215366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).