(3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate

C18H22O4S — CID 54452187

IUPAC(3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate
SMILESCCCc1cccc(S(=O)(=O)Oc2cccc(O)c2)c1CCC
InChIInChI=1S/C18H22O4S/c1-3-7-14-9-5-12-18(17(14)8-4-2)23(20,21)22-16-11-6-10-15(19)13-16/h5-6,9-13,19H,3-4,7-8H2,1-2H3
InChIKeyWVRRBGDOMPGJGU-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.06
Rot. Bonds7

About (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate

(3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate (PubChem CID 54452187) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate
PubChem CID54452187
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name(3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate
SMILESCCCc1cccc(S(=O)(=O)Oc2cccc(O)c2)c1CCC
InChIInChI=1S/C18H22O4S/c1-3-7-14-9-5-12-18(17(14)8-4-2)23(20,21)22-16-11-6-10-15(19)13-16/h5-6,9-13,19H,3-4,7-8H2,1-2H3
InChIKeyWVRRBGDOMPGJGU-UHFFFAOYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2,3-diethylbenzenesulfonate
CID 154521454
(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
CID 10870880
phenyl 2-butylbenzenesulfonate
CID 140976064
3-(2-ethylsulfonylethoxy)phenol
CID 43808006
1-(2,3-dipropylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 175493914
3-(3-ethylsulfonylpropoxy)phenol
CID 65097968
(2,3-dipropylphenyl)sulfamic acid
CID 141410082
4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
CID 101295518
phenyl 4-hydroxy-2-propylbenzoate
CID 70366089
2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol
CID 23109193
2,3-diheptylbenzenesulfonic acid
CID 122610793
2-[(2,3-dipropylphenoxy)methyl]phenol
CID 67181390

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate?
The IUPAC name of (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate (CID 54452187) is (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate.
What is the SMILES notation for (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate?
The canonical SMILES for (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate is CCCc1cccc(S(=O)(=O)Oc2cccc(O)c2)c1CCC.
What is the InChIKey of (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate?
The InChIKey is WVRRBGDOMPGJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-3-7-14-9-5-12-18(17(14)8-4-2)23(20,21)22-16-11-6-10-15(19)13-16/h5-6,9-13,19H,3-4,7-8H2,1-2H3.
What are the key properties of (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate?
(3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate has a molecular weight of 334.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate is sourced from PubChem (CID 54452187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).