(4-pentylphenyl)methanesulfinic acid

C12H18O2S — CID 174364743

IUPAC(4-pentylphenyl)methanesulfinic acid
SMILESCCCCCc1ccc(CS(=O)O)cc1
InChIInChI=1S/C12H18O2S/c1-2-3-4-5-11-6-8-12(9-7-11)10-15(13)14/h6-9H,2-5,10H2,1H3,(H,13,14)
InChIKeyKGVUJYNFURHGMI-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.14
Rot. Bonds6

About (4-pentylphenyl)methanesulfinic acid

(4-pentylphenyl)methanesulfinic acid (PubChem CID 174364743) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (4-pentylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-pentylphenyl)methanesulfinic acid
PubChem CID174364743
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(4-pentylphenyl)methanesulfinic acid
SMILESCCCCCc1ccc(CS(=O)O)cc1
InChIInChI=1S/C12H18O2S/c1-2-3-4-5-11-6-8-12(9-7-11)10-15(13)14/h6-9H,2-5,10H2,1H3,(H,13,14)
InChIKeyKGVUJYNFURHGMI-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl)methanesulfinic acid
CID 174371438
(4-pentylphenyl) hydrogen sulfite
CID 57203177
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
1-butyl-4-nonylbenzene
CID 59545302
4-pentylbenzenesulfinate
CID 18761763
sodium 4-pentylbenzenesulfinate
CID 23714332
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
(4-butoxysulfonylphenyl)methanesulfinic acid
CID 174879625
1-(4-pentylphenyl)ethanethione
CID 145379251
4-pentylbenzoyl bromide
CID 87349955
sodium 4-octylbenzenesulfinate
CID 23714330

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl)methanesulfinic acid?
The IUPAC name of (4-pentylphenyl)methanesulfinic acid (CID 174364743) is (4-pentylphenyl)methanesulfinic acid.
What is the SMILES notation for (4-pentylphenyl)methanesulfinic acid?
The canonical SMILES for (4-pentylphenyl)methanesulfinic acid is CCCCCc1ccc(CS(=O)O)cc1.
What is the InChIKey of (4-pentylphenyl)methanesulfinic acid?
The InChIKey is KGVUJYNFURHGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-3-4-5-11-6-8-12(9-7-11)10-15(13)14/h6-9H,2-5,10H2,1H3,(H,13,14).
What are the key properties of (4-pentylphenyl)methanesulfinic acid?
(4-pentylphenyl)methanesulfinic acid has a molecular weight of 226.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl)methanesulfinic acid is sourced from PubChem (CID 174364743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).