benzylsulfonylmethyl(oxo)sulfanium;hydrochloride

C8H10ClO3S2+ — CID 173414303

IUPACbenzylsulfonylmethyl(oxo)sulfanium;hydrochloride
SMILESCl.O=[S+]CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C8H9O3S2.ClH/c9-12-7-13(10,11)6-8-4-2-1-3-5-8;/h1-5H,6-7H2;1H/q+1;
InChIKeyKOXOCCKFGIMCPT-UHFFFAOYSA-N
MW253.75 g/mol
LogP1.41
Rot. Bonds4

About benzylsulfonylmethyl(oxo)sulfanium;hydrochloride

benzylsulfonylmethyl(oxo)sulfanium;hydrochloride (PubChem CID 173414303) has the molecular formula C8H10ClO3S2+ and a molecular weight of 253.75 g/mol. Its IUPAC name is benzylsulfonylmethyl(oxo)sulfanium;hydrochloride.

Molecular Properties

Compound Namebenzylsulfonylmethyl(oxo)sulfanium;hydrochloride
PubChem CID173414303
Molecular FormulaC8H10ClO3S2+
Molecular Weight253.75 g/mol
Exact Mass252.98
IUPAC Namebenzylsulfonylmethyl(oxo)sulfanium;hydrochloride
SMILESCl.O=[S+]CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C8H9O3S2.ClH/c9-12-7-13(10,11)6-8-4-2-1-3-5-8;/h1-5H,6-7H2;1H/q+1;
InChIKeyKOXOCCKFGIMCPT-UHFFFAOYSA-N
XLogP1.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 68839757
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2-amino-3-benzylsulfonylpropanoic acid
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4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
2,2-diethoxyethylsulfonylmethylbenzene
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[(Z)-but-2-enyl]sulfonylmethylbenzene
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CID 6158098
CID 68896583
CID 68896583
benzylsulfonylsulfanylsulfonylmethylbenzene
CID 68588123
cerium(3+);phenylmethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of benzylsulfonylmethyl(oxo)sulfanium;hydrochloride?
The IUPAC name of benzylsulfonylmethyl(oxo)sulfanium;hydrochloride (CID 173414303) is benzylsulfonylmethyl(oxo)sulfanium;hydrochloride.
What is the SMILES notation for benzylsulfonylmethyl(oxo)sulfanium;hydrochloride?
The canonical SMILES for benzylsulfonylmethyl(oxo)sulfanium;hydrochloride is Cl.O=[S+]CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of benzylsulfonylmethyl(oxo)sulfanium;hydrochloride?
The InChIKey is KOXOCCKFGIMCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3S2.ClH/c9-12-7-13(10,11)6-8-4-2-1-3-5-8;/h1-5H,6-7H2;1H/q+1;.
What are the key properties of benzylsulfonylmethyl(oxo)sulfanium;hydrochloride?
benzylsulfonylmethyl(oxo)sulfanium;hydrochloride has a molecular weight of 253.75 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfonylmethyl(oxo)sulfanium;hydrochloride is sourced from PubChem (CID 173414303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).