propan-2-yl 2-chloro-6-ethylbenzenesulfonate

C11H15ClO3S — CID 22910431

IUPACpropan-2-yl 2-chloro-6-ethylbenzenesulfonate
SMILESCCc1cccc(Cl)c1S(=O)(=O)OC(C)C
InChIInChI=1S/C11H15ClO3S/c1-4-9-6-5-7-10(12)11(9)16(13,14)15-8(2)3/h5-8H,4H2,1-3H3
InChIKeyNRNORFDKSWPOOZ-UHFFFAOYSA-N
MW262.76 g/mol
LogP3.02
Rot. Bonds4

About propan-2-yl 2-chloro-6-ethylbenzenesulfonate

propan-2-yl 2-chloro-6-ethylbenzenesulfonate (PubChem CID 22910431) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is propan-2-yl 2-chloro-6-ethylbenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-6-ethylbenzenesulfonate
PubChem CID22910431
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Namepropan-2-yl 2-chloro-6-ethylbenzenesulfonate
SMILESCCc1cccc(Cl)c1S(=O)(=O)OC(C)C
InChIInChI=1S/C11H15ClO3S/c1-4-9-6-5-7-10(12)11(9)16(13,14)15-8(2)3/h5-8H,4H2,1-3H3
InChIKeyNRNORFDKSWPOOZ-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 53.02
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

propan-2-yl 2-ethyl-6-methylsulfanylbenzenesulfonate
CID 22910469
2-chloronaphthalene-1-sulfonic acid;propan-2-yl 2-chloronaphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 158611050
propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate
CID 22910434
propan-2-yl 3-ethylbenzenesulfonate
CID 22436829
2,6-dichloro-N,N-diethylbenzenesulfonamide
CID 3331535
N-(1-aminopropan-2-yl)-2,6-dichloro-N-methylbenzenesulfonamide
CID 119982528
N-(1-aminopropan-2-yl)-2,6-dichloro-N-methylbenzenesulfonamide;hydrochloride
CID 119982527
1,3-dichloro-2-(2,2-dimethoxyethylsulfonyl)benzene
CID 66224121
butan-2-yl 2-ethylbenzenesulfonate
CID 139720074
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173816
propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate
CID 22901832
2,6-dichloro-N-[2-(diethylamino)propyl]benzenesulfonamide
CID 46457714

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-6-ethylbenzenesulfonate?
The IUPAC name of propan-2-yl 2-chloro-6-ethylbenzenesulfonate (CID 22910431) is propan-2-yl 2-chloro-6-ethylbenzenesulfonate.
What is the SMILES notation for propan-2-yl 2-chloro-6-ethylbenzenesulfonate?
The canonical SMILES for propan-2-yl 2-chloro-6-ethylbenzenesulfonate is CCc1cccc(Cl)c1S(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-chloro-6-ethylbenzenesulfonate?
The InChIKey is NRNORFDKSWPOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-4-9-6-5-7-10(12)11(9)16(13,14)15-8(2)3/h5-8H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-chloro-6-ethylbenzenesulfonate?
propan-2-yl 2-chloro-6-ethylbenzenesulfonate has a molecular weight of 262.76 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-6-ethylbenzenesulfonate is sourced from PubChem (CID 22910431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).