methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate

C12H15FO4S — CID 171874646

IUPACmethyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCS)cc1F
InChIInChI=1S/C12H15FO4S/c1-17-12(16)8-3-2-7(6-9(8)13)11(15)10(14)4-5-18/h2-3,6,10-11,14-15,18H,4-5H2,1H3
InChIKeyUQLMQSTWOPFUPT-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.33
Rot. Bonds5

About methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate

methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate (PubChem CID 171874646) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
PubChem CID171874646
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Namemethyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCS)cc1F
InChIInChI=1S/C12H15FO4S/c1-17-12(16)8-3-2-7(6-9(8)13)11(15)10(14)4-5-18/h2-3,6,10-11,14-15,18H,4-5H2,1H3
InChIKeyUQLMQSTWOPFUPT-UHFFFAOYSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
CID 171874724
2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
CID 171874634
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
CID 170828633
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate (CID 171874646) is methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate is COC(=O)c1ccc(C(O)C(O)CCS)cc1F.
What is the InChIKey of methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate?
The InChIKey is UQLMQSTWOPFUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-17-12(16)8-3-2-7(6-9(8)13)11(15)10(14)4-5-18/h2-3,6,10-11,14-15,18H,4-5H2,1H3.
What are the key properties of methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate?
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate has a molecular weight of 274.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate is sourced from PubChem (CID 171874646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).