4-phenylmethoxybenzenesulfonic acid;hydrochloride

C13H13ClO4S — CID 174829629

IUPAC4-phenylmethoxybenzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C13H12O4S.ClH/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H,14,15,16);1H
InChIKeyMPPJLSIANSARCI-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.93
Rot. Bonds4

About 4-phenylmethoxybenzenesulfonic acid;hydrochloride

4-phenylmethoxybenzenesulfonic acid;hydrochloride (PubChem CID 174829629) has the molecular formula C13H13ClO4S and a molecular weight of 300.76 g/mol. Its IUPAC name is 4-phenylmethoxybenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-phenylmethoxybenzenesulfonic acid;hydrochloride
PubChem CID174829629
Molecular FormulaC13H13ClO4S
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name4-phenylmethoxybenzenesulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C13H12O4S.ClH/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H,14,15,16);1H
InChIKeyMPPJLSIANSARCI-UHFFFAOYSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenoxymethylbenzene;sulfuric acid
CID 68982967
2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
4-phenylmethoxybenzoic acid
CID 68896574
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
CID 58480886
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxybenzenesulfonic acid;hydrochloride?
The IUPAC name of 4-phenylmethoxybenzenesulfonic acid;hydrochloride (CID 174829629) is 4-phenylmethoxybenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-phenylmethoxybenzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-phenylmethoxybenzenesulfonic acid;hydrochloride is Cl.O=S(=O)(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-phenylmethoxybenzenesulfonic acid;hydrochloride?
The InChIKey is MPPJLSIANSARCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S.ClH/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H,14,15,16);1H.
What are the key properties of 4-phenylmethoxybenzenesulfonic acid;hydrochloride?
4-phenylmethoxybenzenesulfonic acid;hydrochloride has a molecular weight of 300.76 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174829629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).