2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid

C14H18O6S — CID 43316916

IUPAC2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
SMILESCOc1cc(S(=O)(=O)CC=C(C)C)cc(C(=O)O)c1OC
InChIInChI=1S/C14H18O6S/c1-9(2)5-6-21(17,18)10-7-11(14(15)16)13(20-4)12(8-10)19-3/h5,7-8H,6H2,1-4H3,(H,15,16)
InChIKeyBAMVCDUMRYOASZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.14
Rot. Bonds6

About 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid

2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid (PubChem CID 43316916) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
PubChem CID43316916
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
SMILESCOc1cc(S(=O)(=O)CC=C(C)C)cc(C(=O)O)c1OC
InChIInChI=1S/C14H18O6S/c1-9(2)5-6-21(17,18)10-7-11(14(15)16)13(20-4)12(8-10)19-3/h5,7-8H,6H2,1-4H3,(H,15,16)
InChIKeyBAMVCDUMRYOASZ-UHFFFAOYSA-N
XLogP2.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-5-(3-methylbut-3-enylsulfonyl)benzoic acid
CID 114472944
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
CID 43316894
3-amino-5-ethylsulfonyl-2-methoxybenzoic acid
CID 141307254
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 136578087
5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 166264354
5-[(3,4-difluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid
CID 56808928
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid?
The IUPAC name of 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid (CID 43316916) is 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid?
The canonical SMILES for 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid is COc1cc(S(=O)(=O)CC=C(C)C)cc(C(=O)O)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid?
The InChIKey is BAMVCDUMRYOASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-9(2)5-6-21(17,18)10-7-11(14(15)16)13(20-4)12(8-10)19-3/h5,7-8H,6H2,1-4H3,(H,15,16).
What are the key properties of 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid?
2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid is sourced from PubChem (CID 43316916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).