(3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate

C14H11ClO6S — CID 19832966

IUPAC(3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate
SMILESCC(=O)Oc1cc2ccc(S(=O)(=O)Cl)cc2cc1OC(C)=O
InChIInChI=1S/C14H11ClO6S/c1-8(16)20-13-6-10-3-4-12(22(15,18)19)5-11(10)7-14(13)21-9(2)17/h3-7H,1-2H3
InChIKeyYBUUDXMIIVBOIC-UHFFFAOYSA-N
MW342.76 g/mol
LogP2.62
Rot. Bonds3

About (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate

(3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate (PubChem CID 19832966) has the molecular formula C14H11ClO6S and a molecular weight of 342.76 g/mol. Its IUPAC name is (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate
PubChem CID19832966
Molecular FormulaC14H11ClO6S
Molecular Weight342.76 g/mol
Exact Mass342.00
IUPAC Name(3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate
SMILESCC(=O)Oc1cc2ccc(S(=O)(=O)Cl)cc2cc1OC(C)=O
InChIInChI=1S/C14H11ClO6S/c1-8(16)20-13-6-10-3-4-12(22(15,18)19)5-11(10)7-14(13)21-9(2)17/h3-7H,1-2H3
InChIKeyYBUUDXMIIVBOIC-UHFFFAOYSA-N
XLogP2.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate?
The IUPAC name of (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate (CID 19832966) is (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate.
What is the SMILES notation for (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate?
The canonical SMILES for (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate is CC(=O)Oc1cc2ccc(S(=O)(=O)Cl)cc2cc1OC(C)=O.
What is the InChIKey of (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate?
The InChIKey is YBUUDXMIIVBOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO6S/c1-8(16)20-13-6-10-3-4-12(22(15,18)19)5-11(10)7-14(13)21-9(2)17/h3-7H,1-2H3.
What are the key properties of (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate?
(3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate has a molecular weight of 342.76 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-chlorosulfonylnaphthalen-2-yl) acetate is sourced from PubChem (CID 19832966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).