methyl 2-methylnaphthalene-1-sulfonate

C12H12O3S — CID 59911748

IUPACmethyl 2-methylnaphthalene-1-sulfonate
SMILESCOS(=O)(=O)c1c(C)ccc2ccccc12
InChIInChI=1S/C12H12O3S/c1-9-7-8-10-5-3-4-6-11(10)12(9)16(13,14)15-2/h3-8H,1-2H3
InChIKeyKFWZGHWWJMBDCO-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.48
Rot. Bonds2

About methyl 2-methylnaphthalene-1-sulfonate

methyl 2-methylnaphthalene-1-sulfonate (PubChem CID 59911748) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 2-methylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namemethyl 2-methylnaphthalene-1-sulfonate
PubChem CID59911748
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Namemethyl 2-methylnaphthalene-1-sulfonate
SMILESCOS(=O)(=O)c1c(C)ccc2ccccc12
InChIInChI=1S/C12H12O3S/c1-9-7-8-10-5-3-4-6-11(10)12(9)16(13,14)15-2/h3-8H,1-2H3
InChIKeyKFWZGHWWJMBDCO-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethylnaphthalene-1-sulfonate
CID 20566166
2-methylnaphthalene-1-sulfonyl chloride
CID 18388568
methyl 2-prop-2-enylnaphthalene-1-sulfonate
CID 174651490
5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid
CID 142035347
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
methyl 2,3-bis(ethenyl)naphthalene-1-sulfonate
CID 150256268
1-(2-methylnaphthalen-1-yl)-2-methylsulfonylethanone
CID 81428930
N-(2-methylnaphthalen-1-yl)methanesulfonamide
CID 1482866
2-methylnaphthalene-1-carbaldehyde;sulfane
CID 157328712
1-methyl-3-methylsulfonylbenzo[e]indole
CID 10967214
methyl 2-[(2-methylnaphthalen-1-yl)amino]-2-oxoacetate
CID 126500414
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylnaphthalene-1-sulfonate?
The IUPAC name of methyl 2-methylnaphthalene-1-sulfonate (CID 59911748) is methyl 2-methylnaphthalene-1-sulfonate.
What is the SMILES notation for methyl 2-methylnaphthalene-1-sulfonate?
The canonical SMILES for methyl 2-methylnaphthalene-1-sulfonate is COS(=O)(=O)c1c(C)ccc2ccccc12.
What is the InChIKey of methyl 2-methylnaphthalene-1-sulfonate?
The InChIKey is KFWZGHWWJMBDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-9-7-8-10-5-3-4-6-11(10)12(9)16(13,14)15-2/h3-8H,1-2H3.
What are the key properties of methyl 2-methylnaphthalene-1-sulfonate?
methyl 2-methylnaphthalene-1-sulfonate has a molecular weight of 236.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylnaphthalene-1-sulfonate is sourced from PubChem (CID 59911748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).