1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one

C13H11ClO3S2 — CID 164666979

IUPAC1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H11ClO3S2/c1-2-12(15)13-7-11(8-18-13)19(16,17)10-5-3-9(14)4-6-10/h3-8H,2H2,1H3
InChIKeyKTVPTHTUYKDMKW-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.83
Rot. Bonds4

About 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one

1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one (PubChem CID 164666979) has the molecular formula C13H11ClO3S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one
PubChem CID164666979
Molecular FormulaC13H11ClO3S2
Molecular Weight314.82 g/mol
Exact Mass313.98
IUPAC Name1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H11ClO3S2/c1-2-12(15)13-7-11(8-18-13)19(16,17)10-5-3-9(14)4-6-10/h3-8H,2H2,1H3
InChIKeyKTVPTHTUYKDMKW-UHFFFAOYSA-N
XLogP3.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one (CID 164666979) is 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one is CCC(=O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)cs1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one?
The InChIKey is KTVPTHTUYKDMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S2/c1-2-12(15)13-7-11(8-18-13)19(16,17)10-5-3-9(14)4-6-10/h3-8H,2H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one?
1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one has a molecular weight of 314.82 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 164666979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).