2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid

C12H14N2O4S — CID 11219784

IUPAC2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid
SMILESCCCS(=O)(=O)c1cccc2ncn(CC(=O)O)c12
InChIInChI=1S/C12H14N2O4S/c1-2-6-19(17,18)10-5-3-4-9-12(10)14(8-13-9)7-11(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyKTEDRFMFZYVTSO-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.30
Rot. Bonds5

About 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid

2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid (PubChem CID 11219784) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid
PubChem CID11219784
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid
SMILESCCCS(=O)(=O)c1cccc2ncn(CC(=O)O)c12
InChIInChI=1S/C12H14N2O4S/c1-2-6-19(17,18)10-5-3-4-9-12(10)14(8-13-9)7-11(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyKTEDRFMFZYVTSO-UHFFFAOYSA-N
XLogP1.30
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid (CID 11219784) is 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid is CCCS(=O)(=O)c1cccc2ncn(CC(=O)O)c12.
What is the InChIKey of 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid?
The InChIKey is KTEDRFMFZYVTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-6-19(17,18)10-5-3-4-9-12(10)14(8-13-9)7-11(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid?
2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid has a molecular weight of 282.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-propylsulfonylbenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 11219784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).