5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride

C13H17ClO4S — CID 43591843

IUPAC5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
SMILESCc1ccc(OCC2CCCCO2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClO4S/c1-10-5-6-12(13(8-10)19(14,15)16)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyGZAXMOWEVRRZSY-UHFFFAOYSA-N
MW304.79 g/mol
LogP2.87
Rot. Bonds4

About 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride

5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride (PubChem CID 43591843) has the molecular formula C13H17ClO4S and a molecular weight of 304.79 g/mol. Its IUPAC name is 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
PubChem CID43591843
Molecular FormulaC13H17ClO4S
Molecular Weight304.79 g/mol
Exact Mass304.05
IUPAC Name5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
SMILESCc1ccc(OCC2CCCCO2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClO4S/c1-10-5-6-12(13(8-10)19(14,15)16)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyGZAXMOWEVRRZSY-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid
CID 165449244
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
2-cycloheptyloxy-5-methylbenzenesulfonyl chloride
CID 82926228
5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 63217137
3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 60725349
potassium trifluoro-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676205
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
2-[[5-chloro-2-(oxan-2-ylmethoxy)phenyl]sulfonylamino]propanoic acid
CID 122068155
2,3-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163699

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride?
The IUPAC name of 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride (CID 43591843) is 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride is Cc1ccc(OCC2CCCCO2)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride?
The InChIKey is GZAXMOWEVRRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-10-5-6-12(13(8-10)19(14,15)16)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3.
What are the key properties of 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride?
5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride has a molecular weight of 304.79 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 43591843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).