2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride

C20H33ClO4S — CID 22564642

IUPAC2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride
SMILESCCCOc1cc(S(=O)(=O)Cl)c(OCCC)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C20H33ClO4S/c1-8-10-24-16-13-18(26(21,22)23)17(25-11-9-2)12-15(16)20(6,7)14-19(3,4)5/h12-13H,8-11,14H2,1-7H3
InChIKeyDCMPSBOOFYZNOL-UHFFFAOYSA-N
MW405.00 g/mol
LogP5.91
Rot. Bonds9

About 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride

2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride (PubChem CID 22564642) has the molecular formula C20H33ClO4S and a molecular weight of 405.00 g/mol. Its IUPAC name is 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride
PubChem CID22564642
Molecular FormulaC20H33ClO4S
Molecular Weight405.00 g/mol
Exact Mass404.18
IUPAC Name2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride
SMILESCCCOc1cc(S(=O)(=O)Cl)c(OCCC)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C20H33ClO4S/c1-8-10-24-16-13-18(26(21,22)23)17(25-11-9-2)12-15(16)20(6,7)14-19(3,4)5/h12-13H,8-11,14H2,1-7H3
InChIKeyDCMPSBOOFYZNOL-UHFFFAOYSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.00
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
5-tert-butyl-2-propoxybenzenesulfonyl chloride
CID 2757334
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol
CID 70397039
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
2-butoxybenzenesulfonyl chloride
CID 21253032
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046

Frequently Asked Questions

What is the IUPAC name of 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride?
The IUPAC name of 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride (CID 22564642) is 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride?
The canonical SMILES for 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride is CCCOc1cc(S(=O)(=O)Cl)c(OCCC)cc1C(C)(C)CC(C)(C)C.
What is the InChIKey of 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride?
The InChIKey is DCMPSBOOFYZNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO4S/c1-8-10-24-16-13-18(26(21,22)23)17(25-11-9-2)12-15(16)20(6,7)14-19(3,4)5/h12-13H,8-11,14H2,1-7H3.
What are the key properties of 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride?
2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride has a molecular weight of 405.00 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride is sourced from PubChem (CID 22564642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).