methanesulfonic acid;4-phenylbutan-1-ol

C11H18O4S — CID 71375764

IUPACmethanesulfonic acid;4-phenylbutan-1-ol
SMILESCS(=O)(=O)O.OCCCCc1ccccc1
InChIInChI=1S/C10H14O.CH4O3S/c11-9-5-4-8-10-6-2-1-3-7-10;1-5(2,3)4/h1-3,6-7,11H,4-5,8-9H2;1H3,(H,2,3,4)
InChIKeyCIZOMPBJUCKUPS-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.51
Rot. Bonds4

About methanesulfonic acid;4-phenylbutan-1-ol

methanesulfonic acid;4-phenylbutan-1-ol (PubChem CID 71375764) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is methanesulfonic acid;4-phenylbutan-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;4-phenylbutan-1-ol
PubChem CID71375764
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Namemethanesulfonic acid;4-phenylbutan-1-ol
SMILESCS(=O)(=O)O.OCCCCc1ccccc1
InChIInChI=1S/C10H14O.CH4O3S/c11-9-5-4-8-10-6-2-1-3-7-10;1-5(2,3)4/h1-3,6-7,11H,4-5,8-9H2;1H3,(H,2,3,4)
InChIKeyCIZOMPBJUCKUPS-UHFFFAOYSA-N
XLogP1.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-phenylbutylamino)pentan-1-ol
CID 107317257
N-methylmethanamine;3-phenylpropan-1-ol
CID 174893841
dodecylbenzene;2-hydroxyethylsulfamic acid
CID 21496838
N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide
CID 114333227
3-bromopropylbenzene;6-phenylhexan-1-ol
CID 157464823
4-(4-methylphenyl)butan-1-ol;toluene
CID 70134596
10-phenyldecane-1-sulfonic acid
CID 58984189
methane;4-phenylbutanal;4-phenylbutan-1-ol
CID 159284311
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
2-phenylethanol;sulfamic acid
CID 67854690
4-(4-phenylphenyl)butan-1-ol
CID 11970468
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-phenylbutan-1-ol?
The IUPAC name of methanesulfonic acid;4-phenylbutan-1-ol (CID 71375764) is methanesulfonic acid;4-phenylbutan-1-ol.
What is the SMILES notation for methanesulfonic acid;4-phenylbutan-1-ol?
The canonical SMILES for methanesulfonic acid;4-phenylbutan-1-ol is CS(=O)(=O)O.OCCCCc1ccccc1.
What is the InChIKey of methanesulfonic acid;4-phenylbutan-1-ol?
The InChIKey is CIZOMPBJUCKUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.CH4O3S/c11-9-5-4-8-10-6-2-1-3-7-10;1-5(2,3)4/h1-3,6-7,11H,4-5,8-9H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-phenylbutan-1-ol?
methanesulfonic acid;4-phenylbutan-1-ol has a molecular weight of 246.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-phenylbutan-1-ol is sourced from PubChem (CID 71375764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).