(4-butylphenyl)methanesulfinic acid

C11H16O2S — CID 174371438

IUPAC(4-butylphenyl)methanesulfinic acid
SMILESCCCCc1ccc(CS(=O)O)cc1
InChIInChI=1S/C11H16O2S/c1-2-3-4-10-5-7-11(8-6-10)9-14(12)13/h5-8H,2-4,9H2,1H3,(H,12,13)
InChIKeyUYZAICMMBRFHAQ-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.75
Rot. Bonds5

About (4-butylphenyl)methanesulfinic acid

(4-butylphenyl)methanesulfinic acid (PubChem CID 174371438) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is (4-butylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-butylphenyl)methanesulfinic acid
PubChem CID174371438
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name(4-butylphenyl)methanesulfinic acid
SMILESCCCCc1ccc(CS(=O)O)cc1
InChIInChI=1S/C11H16O2S/c1-2-3-4-10-5-7-11(8-6-10)9-14(12)13/h5-8H,2-4,9H2,1H3,(H,12,13)
InChIKeyUYZAICMMBRFHAQ-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylphenyl)methanesulfinic acid
CID 174364743
1-butyl-4-(4-butylphenyl)sulfinylbenzene
CID 67534352
(4-butoxysulfonylphenyl)methanesulfinic acid
CID 174879625
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
(4-pentylphenyl) hydrogen sulfite
CID 57203177
4-butylphenol;tungsten
CID 174758928
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)methanesulfinic acid?
The IUPAC name of (4-butylphenyl)methanesulfinic acid (CID 174371438) is (4-butylphenyl)methanesulfinic acid.
What is the SMILES notation for (4-butylphenyl)methanesulfinic acid?
The canonical SMILES for (4-butylphenyl)methanesulfinic acid is CCCCc1ccc(CS(=O)O)cc1.
What is the InChIKey of (4-butylphenyl)methanesulfinic acid?
The InChIKey is UYZAICMMBRFHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-4-10-5-7-11(8-6-10)9-14(12)13/h5-8H,2-4,9H2,1H3,(H,12,13).
What are the key properties of (4-butylphenyl)methanesulfinic acid?
(4-butylphenyl)methanesulfinic acid has a molecular weight of 212.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)methanesulfinic acid is sourced from PubChem (CID 174371438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).