4-chlorobenzenesulfonic acid;methylsulfanylmethane

C8H11ClO3S2 — CID 175442785

IUPAC4-chlorobenzenesulfonic acid;methylsulfanylmethane
SMILESCSC.O=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C6H5ClO3S.C2H6S/c7-5-1-3-6(4-2-5)11(8,9)10;1-3-2/h1-4H,(H,8,9,10);1-2H3
InChIKeyWRXBVPLTECRUDV-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.57
Rot. Bonds1

About 4-chlorobenzenesulfonic acid;methylsulfanylmethane

4-chlorobenzenesulfonic acid;methylsulfanylmethane (PubChem CID 175442785) has the molecular formula C8H11ClO3S2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chlorobenzenesulfonic acid;methylsulfanylmethane.

Molecular Properties

Compound Name4-chlorobenzenesulfonic acid;methylsulfanylmethane
PubChem CID175442785
Molecular FormulaC8H11ClO3S2
Molecular Weight254.76 g/mol
Exact Mass253.98
IUPAC Name4-chlorobenzenesulfonic acid;methylsulfanylmethane
SMILESCSC.O=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C6H5ClO3S.C2H6S/c7-5-1-3-6(4-2-5)11(8,9)10;1-3-2/h1-4H,(H,8,9,10);1-2H3
InChIKeyWRXBVPLTECRUDV-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.57
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

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4-chlorobenzenesulfonic acid azide
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4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
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1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
4-methylbenzenesulfonic acid
CID 157221593
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CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonic acid;methylsulfanylmethane?
The IUPAC name of 4-chlorobenzenesulfonic acid;methylsulfanylmethane (CID 175442785) is 4-chlorobenzenesulfonic acid;methylsulfanylmethane.
What is the SMILES notation for 4-chlorobenzenesulfonic acid;methylsulfanylmethane?
The canonical SMILES for 4-chlorobenzenesulfonic acid;methylsulfanylmethane is CSC.O=S(=O)(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonic acid;methylsulfanylmethane?
The InChIKey is WRXBVPLTECRUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3S.C2H6S/c7-5-1-3-6(4-2-5)11(8,9)10;1-3-2/h1-4H,(H,8,9,10);1-2H3.
What are the key properties of 4-chlorobenzenesulfonic acid;methylsulfanylmethane?
4-chlorobenzenesulfonic acid;methylsulfanylmethane has a molecular weight of 254.76 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonic acid;methylsulfanylmethane is sourced from PubChem (CID 175442785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).