(2-methoxy-4-phenylphenyl)methanesulfinic acid

C14H14O3S — CID 174562997

IUPAC(2-methoxy-4-phenylphenyl)methanesulfinic acid
SMILESCOc1cc(-c2ccccc2)ccc1CS(=O)O
InChIInChI=1S/C14H14O3S/c1-17-14-9-12(11-5-3-2-4-6-11)7-8-13(14)10-18(15)16/h2-9H,10H2,1H3,(H,15,16)
InChIKeyRAONDTQKBNFAJQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.08
Rot. Bonds4

About (2-methoxy-4-phenylphenyl)methanesulfinic acid

(2-methoxy-4-phenylphenyl)methanesulfinic acid (PubChem CID 174562997) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2-methoxy-4-phenylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(2-methoxy-4-phenylphenyl)methanesulfinic acid
PubChem CID174562997
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name(2-methoxy-4-phenylphenyl)methanesulfinic acid
SMILESCOc1cc(-c2ccccc2)ccc1CS(=O)O
InChIInChI=1S/C14H14O3S/c1-17-14-9-12(11-5-3-2-4-6-11)7-8-13(14)10-18(15)16/h2-9H,10H2,1H3,(H,15,16)
InChIKeyRAONDTQKBNFAJQ-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
(3-phenylphenyl)methanesulfinic acid
CID 174376482
4-[(2-methoxy-4-phenylphenyl)methylamino]-2-methylbenzamide
CID 100656156
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene
CID 173335600
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide
CID 121480189
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 75501255
2-methoxy-1-(methoxymethyl)-4-(4-methylphenyl)benzene
CID 143812993
2-(2-ethyl-6-methoxy-4-phenylphenyl)acetic acid
CID 66707549
methyl 2-[4-(4-chlorophenyl)-2-methoxyphenyl]acetate
CID 12732375

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-phenylphenyl)methanesulfinic acid?
The IUPAC name of (2-methoxy-4-phenylphenyl)methanesulfinic acid (CID 174562997) is (2-methoxy-4-phenylphenyl)methanesulfinic acid.
What is the SMILES notation for (2-methoxy-4-phenylphenyl)methanesulfinic acid?
The canonical SMILES for (2-methoxy-4-phenylphenyl)methanesulfinic acid is COc1cc(-c2ccccc2)ccc1CS(=O)O.
What is the InChIKey of (2-methoxy-4-phenylphenyl)methanesulfinic acid?
The InChIKey is RAONDTQKBNFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-17-14-9-12(11-5-3-2-4-6-11)7-8-13(14)10-18(15)16/h2-9H,10H2,1H3,(H,15,16).
What are the key properties of (2-methoxy-4-phenylphenyl)methanesulfinic acid?
(2-methoxy-4-phenylphenyl)methanesulfinic acid has a molecular weight of 262.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-phenylphenyl)methanesulfinic acid is sourced from PubChem (CID 174562997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).