methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C12H13ClO4S — CID 142628771

IUPACmethyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2cc(S(=O)(=O)Cl)ccc2C1
InChIInChI=1S/C12H13ClO4S/c1-17-12(14)10-3-2-9-7-11(18(13,15)16)5-4-8(9)6-10/h4-5,7,10H,2-3,6H2,1H3
InChIKeyDLNMJJUDCYNYGU-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.89
Rot. Bonds2

About methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 142628771) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID142628771
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Namemethyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2cc(S(=O)(=O)Cl)ccc2C1
InChIInChI=1S/C12H13ClO4S/c1-17-12(14)10-3-2-9-7-11(18(13,15)16)5-4-8(9)6-10/h4-5,7,10H,2-3,6H2,1H3
InChIKeyDLNMJJUDCYNYGU-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 142628771) is methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)C1CCc2cc(S(=O)(=O)Cl)ccc2C1.
What is the InChIKey of methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is DLNMJJUDCYNYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-17-12(14)10-3-2-9-7-11(18(13,15)16)5-4-8(9)6-10/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 288.75 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 142628771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).