(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate

C12H12O6S2 — CID 7314056

IUPAC(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cccc2c(OS(C)(=O)=O)cccc12
InChIInChI=1S/C12H12O6S2/c1-19(13,14)17-11-7-3-6-10-9(11)5-4-8-12(10)18-20(2,15)16/h3-8H,1-2H3
InChIKeyBJOJLFBVIZCJHC-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.52
Rot. Bonds4

About (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate

(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate (PubChem CID 7314056) has the molecular formula C12H12O6S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate.

Molecular Properties

Compound Name(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
PubChem CID7314056
Molecular FormulaC12H12O6S2
Molecular Weight316.36 g/mol
Exact Mass316.01
IUPAC Name(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cccc2c(OS(C)(=O)=O)cccc12
InChIInChI=1S/C12H12O6S2/c1-19(13,14)17-11-7-3-6-10-9(11)5-4-8-12(10)18-20(2,15)16/h3-8H,1-2H3
InChIKeyBJOJLFBVIZCJHC-UHFFFAOYSA-N
XLogP1.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
CID 89353250
4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10092133
(7-fluoronaphthalen-1-yl) methanesulfonate
CID 87898850
phenanthren-9-yl methanesulfonate
CID 18424515
(2-hydroxyphenyl) methanesulfonate
CID 13248339
(3-methoxy-2-methylphenyl) methanesulfonate
CID 88541782
[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
CID 87179343
(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
[5,8-bis(methylsulfonyloxy)naphthalen-2-yl]sulfonyl 5,8-bis(methylsulfonyloxy)naphthalene-1-sulfonate
CID 10327867
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
(2-methyl-3-pyridinyl) methanesulfonate
CID 119084020

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate?
The IUPAC name of (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate (CID 7314056) is (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate.
What is the SMILES notation for (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate?
The canonical SMILES for (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate is CS(=O)(=O)Oc1cccc2c(OS(C)(=O)=O)cccc12.
What is the InChIKey of (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate?
The InChIKey is BJOJLFBVIZCJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S2/c1-19(13,14)17-11-7-3-6-10-9(11)5-4-8-12(10)18-20(2,15)16/h3-8H,1-2H3.
What are the key properties of (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate?
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate has a molecular weight of 316.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate is sourced from PubChem (CID 7314056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).