CID 123423696

C31H29Cl2O4S+ — CID 123423696

IUPAC—
SMILES[CH2+]c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC)c(CCl)c4)cc3CCl)cc2)cc1
InChIInChI=1S/C31H29Cl2O4S/c1-21-5-11-27(12-6-21)38(34,35)28-13-9-26(10-14-28)37-30-16-8-25(18-23(30)20-33)31(2,3)24-7-15-29(36-4)22(17-24)19-32/h5-18H,1,19-20H2,2-4H3/q+1
InChIKeyWCMBVUWEHVXHPK-UHFFFAOYSA-N
MW568.54 g/mol
LogP8.31
Rot. Bonds9

About CID 123423696

CID 123423696 (PubChem CID 123423696) has the molecular formula C31H29Cl2O4S+ and a molecular weight of 568.54 g/mol.

Molecular Properties

Compound NameCID 123423696
PubChem CID123423696
Molecular FormulaC31H29Cl2O4S+
Molecular Weight568.54 g/mol
Exact Mass567.12
IUPAC Name—
SMILES[CH2+]c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC)c(CCl)c4)cc3CCl)cc2)cc1
InChIInChI=1S/C31H29Cl2O4S/c1-21-5-11-27(12-6-21)38(34,35)28-13-9-26(10-14-28)37-30-16-8-25(18-23(30)20-33)31(2,3)24-7-15-29(36-4)22(17-24)19-32/h5-18H,1,19-20H2,2-4H3/q+1
InChIKeyWCMBVUWEHVXHPK-UHFFFAOYSA-N
XLogP8.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene
CID 143966310
4-[2-[4-[4-[4-[4-[2-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxyphenoxy]phenyl]sulfonylphenoxy]-3-methoxyphenyl]propan-2-yl]-1,2-dimethoxybenzene
CID 164841717
1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[2-[4-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylbenzene
CID 59409169
[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium
CID 155151354
[5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid
CID 118441082
N'-[[5-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methyl]propane-1,3-diamine
CID 59718372
5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
CID 145044874
5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444014
4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-1-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-2-prop-2-enylbenzene
CID 167424640
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
1-chloro-4-(4-chlorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenol;1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[2-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylbenzene;4-[2-[4-[4-[4-[4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]phenyl]sulfonylphenoxy]-3-prop-2-enylphenyl]propan-2-yl]-1-methyl-2-prop-2-enylbenzene
CID 165016490
4-[2-[4-[4-[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]-3-[(E)-prop-1-enyl]phenyl]propan-2-yl]-2-prop-2-enylphenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 167424322

Frequently Asked Questions

What is the IUPAC name of CID 123423696?
The IUPAC name of CID 123423696 (CID 123423696) is not available.
What is the SMILES notation for CID 123423696?
The canonical SMILES for CID 123423696 is [CH2+]c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OC)c(CCl)c4)cc3CCl)cc2)cc1.
What is the InChIKey of CID 123423696?
The InChIKey is WCMBVUWEHVXHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2O4S/c1-21-5-11-27(12-6-21)38(34,35)28-13-9-26(10-14-28)37-30-16-8-25(18-23(30)20-33)31(2,3)24-7-15-29(36-4)22(17-24)19-32/h5-18H,1,19-20H2,2-4H3/q+1.
What are the key properties of CID 123423696?
CID 123423696 has a molecular weight of 568.54 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123423696 is sourced from PubChem (CID 123423696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).