3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid

C16H21NO5S — CID 174537176

IUPAC3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid
SMILESC=CC(N1CCC(CO)CC1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H21NO5S/c1-2-15(17-8-6-12(11-18)7-9-17)23(21,22)14-5-3-4-13(10-14)16(19)20/h2-5,10,12,15,18H,1,6-9,11H2,(H,19,20)
InChIKeySEEDBRCHIOXKBI-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.37
Rot. Bonds6

About 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid

3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid (PubChem CID 174537176) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid
PubChem CID174537176
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid
SMILESC=CC(N1CCC(CO)CC1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H21NO5S/c1-2-15(17-8-6-12(11-18)7-9-17)23(21,22)14-5-3-4-13(10-14)16(19)20/h2-5,10,12,15,18H,1,6-9,11H2,(H,19,20)
InChIKeySEEDBRCHIOXKBI-UHFFFAOYSA-N
XLogP1.37
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid?
The IUPAC name of 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid (CID 174537176) is 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid?
The canonical SMILES for 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid is C=CC(N1CCC(CO)CC1)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid?
The InChIKey is SEEDBRCHIOXKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-2-15(17-8-6-12(11-18)7-9-17)23(21,22)14-5-3-4-13(10-14)16(19)20/h2-5,10,12,15,18H,1,6-9,11H2,(H,19,20).
What are the key properties of 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid?
3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-enylsulfonyl]benzoic acid is sourced from PubChem (CID 174537176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).