4-(3-hydroxypropylsulfonylmethyl)benzoic acid

C11H14O5S — CID 82181897

IUPAC4-(3-hydroxypropylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)CCCO)cc1
InChIInChI=1S/C11H14O5S/c12-6-1-7-17(15,16)8-9-2-4-10(5-3-9)11(13)14/h2-5,12H,1,6-8H2,(H,13,14)
InChIKeyQYRMNFBOMZCUPD-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.68
Rot. Bonds6

About 4-(3-hydroxypropylsulfonylmethyl)benzoic acid

4-(3-hydroxypropylsulfonylmethyl)benzoic acid (PubChem CID 82181897) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfonylmethyl)benzoic acid
PubChem CID82181897
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name4-(3-hydroxypropylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)CCCO)cc1
InChIInChI=1S/C11H14O5S/c12-6-1-7-17(15,16)8-9-2-4-10(5-3-9)11(13)14/h2-5,12H,1,6-8H2,(H,13,14)
InChIKeyQYRMNFBOMZCUPD-UHFFFAOYSA-N
XLogP0.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(butylsulfonylmethyl)benzoic acid
CID 43615606
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
4-benzylsulfonylbutan-1-ol
CID 68839757
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
3-[(3,4-dichlorophenyl)methylsulfonyl]propan-1-ol
CID 82181903
4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride
CID 101056141
4-(2-hydroxyethyl)benzoic acid
CID 506062
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
CID 94804338
3-(butylsulfonylmethyl)benzoic acid
CID 43615611
5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
CID 82182690
8-benzylsulfonyloctanoic acid
CID 66874848

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfonylmethyl)benzoic acid?
The IUPAC name of 4-(3-hydroxypropylsulfonylmethyl)benzoic acid (CID 82181897) is 4-(3-hydroxypropylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 4-(3-hydroxypropylsulfonylmethyl)benzoic acid?
The canonical SMILES for 4-(3-hydroxypropylsulfonylmethyl)benzoic acid is O=C(O)c1ccc(CS(=O)(=O)CCCO)cc1.
What is the InChIKey of 4-(3-hydroxypropylsulfonylmethyl)benzoic acid?
The InChIKey is QYRMNFBOMZCUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c12-6-1-7-17(15,16)8-9-2-4-10(5-3-9)11(13)14/h2-5,12H,1,6-8H2,(H,13,14).
What are the key properties of 4-(3-hydroxypropylsulfonylmethyl)benzoic acid?
4-(3-hydroxypropylsulfonylmethyl)benzoic acid has a molecular weight of 258.29 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 82181897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).