2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid

C13H22O5S — CID 79418015

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid
SMILESO=C(O)C(C1CCS(=O)(=O)C1)C1CCCCCC1O
InChIInChI=1S/C13H22O5S/c14-11-5-3-1-2-4-10(11)12(13(15)16)9-6-7-19(17,18)8-9/h9-12,14H,1-8H2,(H,15,16)
InChIKeyBXGHYMBRHKJOHL-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.06
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid

2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid (PubChem CID 79418015) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid
PubChem CID79418015
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid
SMILESO=C(O)C(C1CCS(=O)(=O)C1)C1CCCCCC1O
InChIInChI=1S/C13H22O5S/c14-11-5-3-1-2-4-10(11)12(13(15)16)9-6-7-19(17,18)8-9/h9-12,14H,1-8H2,(H,15,16)
InChIKeyBXGHYMBRHKJOHL-UHFFFAOYSA-N
XLogP1.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid (CID 79418015) is 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid is O=C(O)C(C1CCS(=O)(=O)C1)C1CCCCCC1O.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid?
The InChIKey is BXGHYMBRHKJOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c14-11-5-3-1-2-4-10(11)12(13(15)16)9-6-7-19(17,18)8-9/h9-12,14H,1-8H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid has a molecular weight of 290.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid is sourced from PubChem (CID 79418015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).