methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate

C15H14O5S2 — CID 18134640

IUPACmethyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C15H14O5S2/c1-19-15(16)14-13(7-8-21-14)22(17,18)20-12-6-5-10-3-2-4-11(10)9-12/h5-9H,2-4H2,1H3
InChIKeyVVKGCNDNFJWTKR-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate

methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate (PubChem CID 18134640) has the molecular formula C15H14O5S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate
PubChem CID18134640
Molecular FormulaC15H14O5S2
Molecular Weight338.41 g/mol
Exact Mass338.03
IUPAC Namemethyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C15H14O5S2/c1-19-15(16)14-13(7-8-21-14)22(17,18)20-12-6-5-10-3-2-4-11(10)9-12/h5-9H,2-4H2,1H3
InChIKeyVVKGCNDNFJWTKR-UHFFFAOYSA-N
XLogP2.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate (CID 18134640) is methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Oc1ccc2c(c1)CCC2.
What is the InChIKey of methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate?
The InChIKey is VVKGCNDNFJWTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S2/c1-19-15(16)14-13(7-8-21-14)22(17,18)20-12-6-5-10-3-2-4-11(10)9-12/h5-9H,2-4H2,1H3.
What are the key properties of methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate?
methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1H-inden-5-yloxysulfonyl)thiophene-2-carboxylate is sourced from PubChem (CID 18134640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).