4-(butylsulfonylmethyl)benzoic acid

C12H16O4S — CID 43615606

IUPAC4-(butylsulfonylmethyl)benzoic acid
SMILESCCCCS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O4S/c1-2-3-8-17(15,16)9-10-4-6-11(7-5-10)12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyAOWHHVPWIZJFFA-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.10
Rot. Bonds6

About 4-(butylsulfonylmethyl)benzoic acid

4-(butylsulfonylmethyl)benzoic acid (PubChem CID 43615606) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-(butylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(butylsulfonylmethyl)benzoic acid
PubChem CID43615606
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-(butylsulfonylmethyl)benzoic acid
SMILESCCCCS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O4S/c1-2-3-8-17(15,16)9-10-4-6-11(7-5-10)12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyAOWHHVPWIZJFFA-UHFFFAOYSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxypropylsulfonylmethyl)benzoic acid
CID 82181897
3-(butylsulfonylmethyl)benzoic acid
CID 43615611
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
[4-(heptylsulfonylmethyl)phenyl]methanamine
CID 82182637
4-[butylsulfonyl(methyl)amino]benzoic acid
CID 104698261
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
ethane;4-propylbenzoic acid
CID 91047964
4-benzylsulfonylbutan-1-ol
CID 68839757

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfonylmethyl)benzoic acid?
The IUPAC name of 4-(butylsulfonylmethyl)benzoic acid (CID 43615606) is 4-(butylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 4-(butylsulfonylmethyl)benzoic acid?
The canonical SMILES for 4-(butylsulfonylmethyl)benzoic acid is CCCCS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(butylsulfonylmethyl)benzoic acid?
The InChIKey is AOWHHVPWIZJFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-3-8-17(15,16)9-10-4-6-11(7-5-10)12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14).
What are the key properties of 4-(butylsulfonylmethyl)benzoic acid?
4-(butylsulfonylmethyl)benzoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 43615606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).