4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

C13H17ClO5S — CID 103034374

IUPAC4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClO5S/c1-13(2,19-3)6-7-20(17,18)11-8-9(12(15)16)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyPNGWHFZDRBUHDY-UHFFFAOYSA-N
MW320.79 g/mol
LogP2.63
Rot. Bonds6

About 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (PubChem CID 103034374) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
PubChem CID103034374
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Name4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClO5S/c1-13(2,19-3)6-7-20(17,18)11-8-9(12(15)16)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyPNGWHFZDRBUHDY-UHFFFAOYSA-N
XLogP2.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (CID 103034374) is 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is COC(C)(C)CCS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The InChIKey is PNGWHFZDRBUHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-13(2,19-3)6-7-20(17,18)11-8-9(12(15)16)4-5-10(11)14/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid has a molecular weight of 320.79 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is sourced from PubChem (CID 103034374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).