(3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate

C14H13F2NO4S2 — CID 60561132

IUPAC(3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)s1
InChIInChI=1S/C14H13F2NO4S2/c1-9(18)17-7-6-11-3-5-14(22-11)23(19,20)21-10-2-4-12(15)13(16)8-10/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyNGQUFJPLEVMVLX-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.47
Rot. Bonds6

About (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate

(3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate (PubChem CID 60561132) has the molecular formula C14H13F2NO4S2 and a molecular weight of 361.39 g/mol. Its IUPAC name is (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
PubChem CID60561132
Molecular FormulaC14H13F2NO4S2
Molecular Weight361.39 g/mol
Exact Mass361.03
IUPAC Name(3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)s1
InChIInChI=1S/C14H13F2NO4S2/c1-9(18)17-7-6-11-3-5-14(22-11)23(19,20)21-10-2-4-12(15)13(16)8-10/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyNGQUFJPLEVMVLX-UHFFFAOYSA-N
XLogP2.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The IUPAC name of (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate (CID 60561132) is (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The canonical SMILES for (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate is CC(=O)NCCc1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)s1.
What is the InChIKey of (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The InChIKey is NGQUFJPLEVMVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO4S2/c1-9(18)17-7-6-11-3-5-14(22-11)23(19,20)21-10-2-4-12(15)13(16)8-10/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate?
(3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate has a molecular weight of 361.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate is sourced from PubChem (CID 60561132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).