2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate

C14H10O8S2-2 — CID 22090072

IUPAC2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1cccc2c(S(=O)(=O)CC(=O)[O-])cccc12
InChIInChI=1S/C14H12O8S2/c15-13(16)7-23(19,20)11-5-1-3-9-10(11)4-2-6-12(9)24(21,22)8-14(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)/p-2
InChIKeyFCRGXIIRMGMZBW-UHFFFAOYSA-L
MW370.36 g/mol
LogP-2.11
Rot. Bonds6

About 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate

2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate (PubChem CID 22090072) has the molecular formula C14H10O8S2-2 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate.

Molecular Properties

Compound Name2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate
PubChem CID22090072
Molecular FormulaC14H10O8S2-2
Molecular Weight370.36 g/mol
Exact Mass369.98
IUPAC Name2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1cccc2c(S(=O)(=O)CC(=O)[O-])cccc12
InChIInChI=1S/C14H12O8S2/c15-13(16)7-23(19,20)11-5-1-3-9-10(11)4-2-6-12(9)24(21,22)8-14(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)/p-2
InChIKeyFCRGXIIRMGMZBW-UHFFFAOYSA-L
XLogP-2.11
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate?
The IUPAC name of 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate (CID 22090072) is 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate.
What is the SMILES notation for 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate?
The canonical SMILES for 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate is O=C([O-])CS(=O)(=O)c1cccc2c(S(=O)(=O)CC(=O)[O-])cccc12.
What is the InChIKey of 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate?
The InChIKey is FCRGXIIRMGMZBW-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12O8S2/c15-13(16)7-23(19,20)11-5-1-3-9-10(11)4-2-6-12(9)24(21,22)8-14(17)18/h1-6H,7-8H2,(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate?
2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate has a molecular weight of 370.36 g/mol, XLogP of -2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxylatomethylsulfonyl)naphthalen-1-yl]sulfonylacetate is sourced from PubChem (CID 22090072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).