(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate

C15H15ClO3S — CID 26946831

IUPAC(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
SMILESCC(C)c1cccc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C15H15ClO3S/c1-11(2)12-6-5-7-13(10-12)19-20(17,18)15-9-4-3-8-14(15)16/h3-11H,1-2H3
InChIKeyWYCJDKSUSCOHEI-UHFFFAOYSA-N
MW310.80 g/mol
LogP4.23
Rot. Bonds4

About (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate

(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate (PubChem CID 26946831) has the molecular formula C15H15ClO3S and a molecular weight of 310.80 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
PubChem CID26946831
Molecular FormulaC15H15ClO3S
Molecular Weight310.80 g/mol
Exact Mass310.04
IUPAC Name(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
SMILESCC(C)c1cccc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C15H15ClO3S/c1-11(2)12-6-5-7-13(10-12)19-20(17,18)15-9-4-3-8-14(15)16/h3-11H,1-2H3
InChIKeyWYCJDKSUSCOHEI-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35308324
(3,4-difluorophenyl) 2-chlorobenzenesulfonate
CID 26943968
(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
CID 10870880
5,6,7,8-tetrahydronaphthalen-2-yl 2-chlorobenzenesulfonate
CID 110504273
(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate
CID 56549566
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 52565592
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride
CID 64999649
2-chloro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 110663435
(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate
CID 21069391

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate?
The IUPAC name of (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate (CID 26946831) is (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate.
What is the SMILES notation for (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate?
The canonical SMILES for (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate is CC(C)c1cccc(OS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate?
The InChIKey is WYCJDKSUSCOHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S/c1-11(2)12-6-5-7-13(10-12)19-20(17,18)15-9-4-3-8-14(15)16/h3-11H,1-2H3.
What are the key properties of (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate?
(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate has a molecular weight of 310.80 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 2-chlorobenzenesulfonate is sourced from PubChem (CID 26946831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).