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

C12H14Cl2O4S — CID 62104418

IUPAC5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(Cl)ccc1OCC1CCCCO1
InChIInChI=1S/C12H14Cl2O4S/c13-9-4-5-11(12(7-9)19(14,15)16)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2
InChIKeyFANRFUXTQYAXQR-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.22
Rot. Bonds4

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

5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride (PubChem CID 62104418) has the molecular formula C12H14Cl2O4S and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
PubChem CID62104418
Molecular FormulaC12H14Cl2O4S
Molecular Weight325.21 g/mol
Exact Mass324.00
IUPAC Name5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(Cl)ccc1OCC1CCCCO1
InChIInChI=1S/C12H14Cl2O4S/c13-9-4-5-11(12(7-9)19(14,15)16)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2
InChIKeyFANRFUXTQYAXQR-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride?
The IUPAC name of 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride (CID 62104418) is 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1cc(Cl)ccc1OCC1CCCCO1.
What is the InChIKey of 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride?
The InChIKey is FANRFUXTQYAXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O4S/c13-9-4-5-11(12(7-9)19(14,15)16)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2.
What are the key properties of 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride?
5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride has a molecular weight of 325.21 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 62104418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).