(4-methylphenyl)-phenylmethanesulfonic acid

C14H14O3S — CID 22237748

IUPAC(4-methylphenyl)-phenylmethanesulfonic acid
SMILESCc1ccc(C(c2ccccc2)S(=O)(=O)O)cc1
InChIInChI=1S/C14H14O3S/c1-11-7-9-13(10-8-11)14(18(15,16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,15,16,17)
InChIKeyUSNRIEOITKZYMZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.97
Rot. Bonds3

About (4-methylphenyl)-phenylmethanesulfonic acid

(4-methylphenyl)-phenylmethanesulfonic acid (PubChem CID 22237748) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is (4-methylphenyl)-phenylmethanesulfonic acid.

Molecular Properties

Compound Name(4-methylphenyl)-phenylmethanesulfonic acid
PubChem CID22237748
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name(4-methylphenyl)-phenylmethanesulfonic acid
SMILESCc1ccc(C(c2ccccc2)S(=O)(=O)O)cc1
InChIInChI=1S/C14H14O3S/c1-11-7-9-13(10-8-11)14(18(15,16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,15,16,17)
InChIKeyUSNRIEOITKZYMZ-UHFFFAOYSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 7127648
2-[(S)-(4-methylphenyl)sulfonyl-phenylmethyl]phenol
CID 177473349
1-phenylethanesulfonic acid
CID 10997746
sulfuric acid;1,4-xylene
CID 18423372
2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
CID 174514296
sulfurothioic O-acid;toluene
CID 174461013
N,N-dimethyl-1-(4-methylphenyl)-1-phenylmethanamine
CID 102196523
1-phenylethanesulfonic acid;hydrochloride
CID 174640646
(2,3-dihydroxyphenyl)-phenylmethanesulfonic acid
CID 151032897
benzene;4-methylbenzenesulfonic acid
CID 22637252
2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one
CID 174794118

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-phenylmethanesulfonic acid?
The IUPAC name of (4-methylphenyl)-phenylmethanesulfonic acid (CID 22237748) is (4-methylphenyl)-phenylmethanesulfonic acid.
What is the SMILES notation for (4-methylphenyl)-phenylmethanesulfonic acid?
The canonical SMILES for (4-methylphenyl)-phenylmethanesulfonic acid is Cc1ccc(C(c2ccccc2)S(=O)(=O)O)cc1.
What is the InChIKey of (4-methylphenyl)-phenylmethanesulfonic acid?
The InChIKey is USNRIEOITKZYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-11-7-9-13(10-8-11)14(18(15,16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,15,16,17).
What are the key properties of (4-methylphenyl)-phenylmethanesulfonic acid?
(4-methylphenyl)-phenylmethanesulfonic acid has a molecular weight of 262.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-phenylmethanesulfonic acid is sourced from PubChem (CID 22237748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).