methanesulfonic acid;naphthalene;2,3,4-trimethylpentane

C19H30O3S — CID 159368351

IUPACmethanesulfonic acid;naphthalene;2,3,4-trimethylpentane
SMILESCC(C)C(C)C(C)C.CS(=O)(=O)O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C8H18.CH4O3S/c1-2-6-10-8-4-3-7-9(10)5-1;1-6(2)8(5)7(3)4;1-5(2,3)4/h1-8H;6-8H,1-5H3;1H3,(H,2,3,4)
InChIKeyJHVAUEWHBXNWSS-UHFFFAOYSA-N
MW338.51 g/mol
LogP5.28
Rot. Bonds2

About methanesulfonic acid;naphthalene;2,3,4-trimethylpentane

methanesulfonic acid;naphthalene;2,3,4-trimethylpentane (PubChem CID 159368351) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is methanesulfonic acid;naphthalene;2,3,4-trimethylpentane.

Molecular Properties

Compound Namemethanesulfonic acid;naphthalene;2,3,4-trimethylpentane
PubChem CID159368351
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Namemethanesulfonic acid;naphthalene;2,3,4-trimethylpentane
SMILESCC(C)C(C)C(C)C.CS(=O)(=O)O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C8H18.CH4O3S/c1-2-6-10-8-4-3-7-9(10)5-1;1-6(2)8(5)7(3)4;1-5(2,3)4/h1-8H;6-8H,1-5H3;1H3,(H,2,3,4)
InChIKeyJHVAUEWHBXNWSS-UHFFFAOYSA-N
XLogP5.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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naphthalene;sulfamic acid
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methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
ethane;methanesulfonate;naphthalene
CID 91264574
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
1-phenylethanesulfonic acid
CID 10997746
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
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CID 23037521

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;naphthalene;2,3,4-trimethylpentane?
The IUPAC name of methanesulfonic acid;naphthalene;2,3,4-trimethylpentane (CID 159368351) is methanesulfonic acid;naphthalene;2,3,4-trimethylpentane.
What is the SMILES notation for methanesulfonic acid;naphthalene;2,3,4-trimethylpentane?
The canonical SMILES for methanesulfonic acid;naphthalene;2,3,4-trimethylpentane is CC(C)C(C)C(C)C.CS(=O)(=O)O.c1ccc2ccccc2c1.
What is the InChIKey of methanesulfonic acid;naphthalene;2,3,4-trimethylpentane?
The InChIKey is JHVAUEWHBXNWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C8H18.CH4O3S/c1-2-6-10-8-4-3-7-9(10)5-1;1-6(2)8(5)7(3)4;1-5(2,3)4/h1-8H;6-8H,1-5H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;naphthalene;2,3,4-trimethylpentane?
methanesulfonic acid;naphthalene;2,3,4-trimethylpentane has a molecular weight of 338.51 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;naphthalene;2,3,4-trimethylpentane is sourced from PubChem (CID 159368351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).