2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid

C20H30O5S — CID 150593575

IUPAC2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid
SMILESCCCCCCCCCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)O)c1
InChIInChI=1S/C20H30O5S/c1-2-3-4-5-6-7-8-13-26(23,24)17-11-12-19(18(14-17)20(21)22)25-15-16-9-10-16/h11-12,14,16H,2-10,13,15H2,1H3,(H,21,22)
InChIKeyIQJOMOARVTWKPV-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.70
Rot. Bonds13

About 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid

2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid (PubChem CID 150593575) has the molecular formula C20H30O5S and a molecular weight of 382.52 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid
PubChem CID150593575
Molecular FormulaC20H30O5S
Molecular Weight382.52 g/mol
Exact Mass382.18
IUPAC Name2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid
SMILESCCCCCCCCCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)O)c1
InChIInChI=1S/C20H30O5S/c1-2-3-4-5-6-7-8-13-26(23,24)17-11-12-19(18(14-17)20(21)22)25-15-16-9-10-16/h11-12,14,16H,2-10,13,15H2,1H3,(H,21,22)
InChIKeyIQJOMOARVTWKPV-UHFFFAOYSA-N
XLogP4.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid?
The IUPAC name of 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid (CID 150593575) is 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid is CCCCCCCCCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)O)c1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid?
The InChIKey is IQJOMOARVTWKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5S/c1-2-3-4-5-6-7-8-13-26(23,24)17-11-12-19(18(14-17)20(21)22)25-15-16-9-10-16/h11-12,14,16H,2-10,13,15H2,1H3,(H,21,22).
What are the key properties of 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid?
2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid has a molecular weight of 382.52 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid is sourced from PubChem (CID 150593575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).