1-benzylnaphthalene-2-sulfonic acid

C17H14O3S — CID 20531531

IUPAC1-benzylnaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2ccccc2c1Cc1ccccc1
InChIInChI=1S/C17H14O3S/c18-21(19,20)17-11-10-14-8-4-5-9-15(14)16(17)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,18,19,20)
InChIKeyBWMPSOZWARURNN-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.68
Rot. Bonds3

About 1-benzylnaphthalene-2-sulfonic acid

1-benzylnaphthalene-2-sulfonic acid (PubChem CID 20531531) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-benzylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-benzylnaphthalene-2-sulfonic acid
PubChem CID20531531
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name1-benzylnaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2ccccc2c1Cc1ccccc1
InChIInChI=1S/C17H14O3S/c18-21(19,20)17-11-10-14-8-4-5-9-15(14)16(17)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,18,19,20)
InChIKeyBWMPSOZWARURNN-UHFFFAOYSA-N
XLogP3.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.68
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

azane;1-formylnaphthalene-2-sulfonic acid
CID 173322674
1-chloronaphthalene-2-sulfonic acid
CID 14389107
acetic acid;naphthalene-1,2-disulfonic acid
CID 162339249
naphthalene-1-sulfonic acid
CID 158712346
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
N-(1-benzylnaphthalen-2-yl)methanesulfonamide
CID 176881930
methanamine;naphthalene-1-sulfonic acid
CID 174421353
CID 87599032
CID 87599032
formaldehyde;phenanthrene-1-sulfonic acid
CID 159142763
CID 175114374
CID 175114374
formaldehyde;naphthalene-1-sulfonic acid;prop-2-enylbenzene
CID 174896906
1-anilinonaphthalene-2-sulfonic acid
CID 14694055

Frequently Asked Questions

What is the IUPAC name of 1-benzylnaphthalene-2-sulfonic acid?
The IUPAC name of 1-benzylnaphthalene-2-sulfonic acid (CID 20531531) is 1-benzylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 1-benzylnaphthalene-2-sulfonic acid?
The canonical SMILES for 1-benzylnaphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2ccccc2c1Cc1ccccc1.
What is the InChIKey of 1-benzylnaphthalene-2-sulfonic acid?
The InChIKey is BWMPSOZWARURNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c18-21(19,20)17-11-10-14-8-4-5-9-15(14)16(17)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,18,19,20).
What are the key properties of 1-benzylnaphthalene-2-sulfonic acid?
1-benzylnaphthalene-2-sulfonic acid has a molecular weight of 298.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 20531531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).